REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l4g_1_E DATA FIRST_RESID 190 DATA SEQUENCE TELSPEMISS GSWRDRPFKP YNFLAHGVLP DSGHLHPLLK VRSQFRQIFL DATA SEQUENCE EMGFTEMPTD NFIESSFWNF DALFQPQQHP ARDQHDTFFL RDPAEALQLP DATA SEQUENCE MDYVQRVKRT HSQGGYGSQG YKYNWKLDEA RKNLLRTHTT SASARALYRL DATA SEQUENCE AQKKPFTPVK YFSIDRVFRN ETLDATHLAE FHQIEGVVAD HGLTLGHLMG DATA SEQUENCE VLREFFTKLG ITQLRFKPAY NPYTEPSMEV FSYHQGLKKW VEVGNSGVFR DATA SEQUENCE PEMLLPMGLP ENVSVIAWGL SLERPTMIKY GINNIRELVG HKVNLQMVYD DATA SEQUENCE SPLCRLDAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 190 T HA 0.000 nan 4.350 nan 0.000 0.228 190 T C 0.000 174.630 174.700 -0.116 0.000 1.109 190 T CA 0.000 62.012 62.100 -0.147 0.000 1.349 190 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 191 E N 1.094 121.278 120.200 -0.027 0.000 2.016 191 E HA 0.341 4.691 4.350 0.000 0.000 0.190 191 E C 0.180 176.770 176.600 -0.017 0.000 0.985 191 E CA 0.921 57.331 56.400 0.016 0.000 0.802 191 E CB 0.226 29.931 29.700 0.008 0.000 0.762 191 E HN 0.321 nan 8.360 nan 0.000 0.448 192 L N -1.557 119.636 121.223 -0.051 0.000 2.403 192 L HA 0.574 4.914 4.340 0.000 0.000 0.253 192 L C -0.860 175.974 176.870 -0.060 0.000 1.045 192 L CA -0.579 54.232 54.840 -0.048 0.000 0.845 192 L CB 2.465 44.488 42.059 -0.061 0.000 1.447 192 L HN -0.161 nan 8.230 nan 0.000 0.411 193 S N -0.515 115.161 115.700 -0.039 0.000 2.543 193 S HA 0.524 4.995 4.470 0.000 0.000 0.271 193 S C -2.347 172.247 174.600 -0.010 0.000 1.148 193 S CA -1.027 57.151 58.200 -0.036 0.000 0.914 193 S CB 1.777 64.946 63.200 -0.052 0.000 1.096 193 S HN 0.336 nan 8.310 nan 0.000 0.471 194 P HA -0.226 nan 4.420 nan 0.000 0.217 194 P C 1.469 178.782 177.300 0.023 0.000 1.162 194 P CA 1.571 64.672 63.100 0.001 0.000 0.901 194 P CB -0.006 31.691 31.700 -0.005 0.000 0.793 195 E N -0.065 120.146 120.200 0.017 0.000 2.097 195 E HA -0.252 4.098 4.350 0.000 0.000 0.196 195 E C 2.060 178.691 176.600 0.052 0.000 1.000 195 E CA 1.433 57.849 56.400 0.027 0.000 0.804 195 E CB -1.467 28.241 29.700 0.013 0.000 0.740 195 E HN 0.313 nan 8.360 nan 0.000 0.454 196 M N 0.622 120.257 119.600 0.058 0.000 2.279 196 M HA -0.070 4.410 4.480 0.000 0.000 0.264 196 M C 2.106 178.529 176.300 0.204 0.000 1.062 196 M CA 1.278 56.645 55.300 0.112 0.000 1.099 196 M CB -0.011 32.650 32.600 0.101 0.000 1.394 196 M HN 0.051 nan 8.290 nan 0.000 0.426 197 I N -1.145 119.518 120.570 0.155 0.000 2.400 197 I HA -0.171 4.000 4.170 0.000 0.000 0.248 197 I C 2.266 178.495 176.117 0.186 0.000 1.109 197 I CA 0.539 61.952 61.300 0.189 0.000 1.425 197 I CB -0.560 37.473 38.000 0.055 0.000 1.094 197 I HN 0.189 nan 8.210 nan 0.000 0.425 198 S N -0.039 115.726 115.700 0.109 0.000 2.372 198 S HA -0.183 4.287 4.470 0.000 0.000 0.227 198 S C 1.148 175.801 174.600 0.088 0.000 1.044 198 S CA 1.550 59.798 58.200 0.080 0.000 1.050 198 S CB -0.227 63.003 63.200 0.050 0.000 0.901 198 S HN 0.425 nan 8.310 nan 0.000 0.447 199 S N -0.938 114.814 115.700 0.087 0.000 2.614 199 S HA 0.520 4.990 4.470 0.000 0.000 0.288 199 S C 0.404 175.022 174.600 0.030 0.000 1.137 199 S CA -0.401 57.827 58.200 0.048 0.000 0.992 199 S CB 1.386 64.597 63.200 0.019 0.000 1.026 199 S HN 0.407 nan 8.310 nan 0.000 0.486 200 G N 3.048 111.804 108.800 -0.072 0.000 3.286 200 G HA2 -0.164 3.796 3.960 0.000 0.000 0.205 200 G HA3 -0.164 3.796 3.960 0.000 0.000 0.205 200 G C 1.032 175.792 174.900 -0.234 0.000 0.993 200 G CA 0.979 45.892 45.100 -0.312 0.000 1.524 200 G HN 0.785 nan 8.290 nan 0.000 0.567 201 S N -0.818 114.867 115.700 -0.024 0.000 2.607 201 S HA 0.009 4.479 4.470 0.000 0.000 0.224 201 S C 1.710 176.367 174.600 0.096 0.000 0.969 201 S CA 1.013 59.228 58.200 0.025 0.000 0.927 201 S CB -0.204 63.037 63.200 0.069 0.000 0.772 201 S HN 0.801 nan 8.310 nan 0.000 0.533 202 W N 1.438 122.761 121.300 0.038 0.000 2.588 202 W HA 0.312 4.972 4.660 0.000 0.000 0.277 202 W C 1.372 177.922 176.519 0.052 0.000 1.221 202 W CA 0.151 57.525 57.345 0.048 0.000 1.355 202 W CB -0.499 28.979 29.460 0.030 0.000 1.083 202 W HN 0.037 nan 8.180 nan 0.000 0.581 203 R N 1.450 121.424 120.500 -0.877 0.000 2.377 203 R HA -0.043 4.297 4.340 0.000 0.000 0.207 203 R C 0.153 176.340 176.300 -0.189 0.000 1.075 203 R CA 1.184 56.931 56.100 -0.589 0.000 1.035 203 R CB -0.365 29.501 30.300 -0.723 0.000 0.857 203 R HN 0.319 nan 8.270 nan 0.000 0.475 204 D N -0.228 120.120 120.400 -0.088 0.000 3.680 204 D HA 0.102 4.743 4.640 0.000 0.000 0.177 204 D C 0.141 176.485 176.300 0.074 0.000 1.239 204 D CA -0.301 53.692 54.000 -0.011 0.000 1.316 204 D CB -0.531 40.255 40.800 -0.024 0.000 1.156 204 D HN -0.103 nan 8.370 nan 0.000 0.384 205 R N 2.194 122.754 120.500 0.099 0.000 4.730 205 R HA -0.045 4.295 4.340 0.000 0.000 0.137 205 R C -2.149 174.314 176.300 0.272 0.000 0.240 205 R CA 0.390 56.595 56.100 0.176 0.000 0.890 205 R CB -2.362 28.137 30.300 0.332 0.000 0.980 205 R HN 0.180 nan 8.270 nan 0.000 0.263 206 P HA 0.307 nan 4.420 nan 0.000 0.283 206 P C -1.285 176.066 177.300 0.085 0.000 1.412 206 P CA -0.468 62.723 63.100 0.152 0.000 0.912 206 P CB 0.266 32.013 31.700 0.079 0.000 1.132 207 F N 3.496 123.488 119.950 0.071 0.000 2.361 207 F HA 0.381 4.909 4.527 0.000 0.000 0.364 207 F C 1.206 177.053 175.800 0.078 0.000 1.120 207 F CA -0.290 57.749 58.000 0.065 0.000 1.102 207 F CB 1.625 40.661 39.000 0.060 0.000 1.183 207 F HN 0.138 nan 8.300 nan 0.000 0.476 208 K N 3.909 124.433 120.400 0.207 0.000 3.262 208 K HA 0.258 4.578 4.320 0.000 0.000 0.166 208 K C -2.563 174.137 176.600 0.167 0.000 1.091 208 K CA -0.877 55.520 56.287 0.183 0.000 0.798 208 K CB 0.837 33.428 32.500 0.152 0.000 0.953 208 K HN 0.328 nan 8.250 nan 0.000 0.588 209 P HA 0.200 nan 4.420 nan 0.000 0.195 209 P C -1.521 175.866 177.300 0.146 0.000 1.882 209 P CA -0.357 62.824 63.100 0.136 0.000 1.111 209 P CB -0.018 31.736 31.700 0.090 0.000 1.795 210 Y N 2.146 122.513 120.300 0.111 0.000 2.320 210 Y HA 0.359 4.910 4.550 0.001 0.000 0.334 210 Y C 0.369 176.355 175.900 0.142 0.000 1.055 210 Y CA -0.683 57.468 58.100 0.085 0.000 1.143 210 Y CB 1.143 39.650 38.460 0.079 0.000 1.193 210 Y HN 0.157 nan 8.280 nan 0.000 0.477 211 N N 4.112 122.480 118.700 -0.553 0.000 2.455 211 N HA 0.203 4.943 4.740 0.000 0.000 0.280 211 N C -1.534 173.795 175.510 -0.301 0.000 1.055 211 N CA -0.210 52.684 53.050 -0.260 0.000 0.961 211 N CB 0.329 38.657 38.487 -0.264 0.000 1.121 211 N HN 0.465 nan 8.380 nan 0.000 0.476 212 F N 3.915 123.862 119.950 -0.005 0.000 2.883 212 F HA 0.419 4.946 4.527 0.000 0.000 0.312 212 F C 0.239 176.068 175.800 0.048 0.000 1.246 212 F CA -0.270 57.786 58.000 0.093 0.000 1.238 212 F CB 0.180 39.263 39.000 0.139 0.000 1.195 212 F HN 0.450 nan 8.300 nan 0.000 0.526 213 L N 1.063 122.339 121.223 0.089 0.000 2.918 213 L HA 0.464 4.804 4.340 0.000 0.000 0.337 213 L C -0.810 176.081 176.870 0.036 0.000 1.288 213 L CA 0.072 54.957 54.840 0.074 0.000 0.735 213 L CB 0.127 42.231 42.059 0.075 0.000 1.134 213 L HN 0.201 nan 8.230 nan 0.000 0.558 214 A N -0.384 122.447 122.820 0.018 0.000 2.422 214 A HA 0.582 4.902 4.320 0.000 0.000 0.302 214 A C -0.531 177.127 177.584 0.122 0.000 1.041 214 A CA -0.548 51.527 52.037 0.064 0.000 0.708 214 A CB 0.616 19.614 19.000 -0.003 0.000 1.257 214 A HN 0.410 nan 8.150 nan 0.000 0.414 215 H N 1.849 120.910 119.070 -0.015 0.000 3.325 215 H HA 0.283 4.840 4.556 0.000 0.000 0.242 215 H C 0.678 176.004 175.328 -0.003 0.000 1.117 215 H CA 0.009 56.057 56.048 -0.000 0.000 1.470 215 H CB -0.879 28.888 29.762 0.009 0.000 1.573 215 H HN 0.759 nan 8.280 nan 0.000 0.501 216 G N 2.310 111.072 108.800 -0.064 0.000 2.825 216 G HA2 0.032 3.992 3.960 0.000 0.000 0.241 216 G HA3 0.032 3.992 3.960 0.000 0.000 0.241 216 G C 0.008 174.798 174.900 -0.183 0.000 1.239 216 G CA -0.163 44.873 45.100 -0.106 0.000 0.859 216 G HN 0.665 nan 8.290 nan 0.000 0.598 217 V N 1.419 121.256 119.914 -0.129 0.000 2.484 217 V HA -0.070 4.050 4.120 0.000 0.000 0.276 217 V C 1.120 177.170 176.094 -0.074 0.000 0.976 217 V CA 0.327 62.559 62.300 -0.113 0.000 1.141 217 V CB -0.534 31.253 31.823 -0.059 0.000 0.975 217 V HN 0.441 nan 8.190 nan 0.000 0.466 218 L N 7.896 129.073 121.223 -0.075 0.000 2.433 218 L HA 0.235 4.575 4.340 0.000 0.000 0.275 218 L C -1.169 175.710 176.870 0.015 0.000 1.128 218 L CA -1.304 53.533 54.840 -0.005 0.000 0.875 218 L CB 0.591 42.676 42.059 0.043 0.000 1.171 218 L HN 0.539 nan 8.230 nan 0.000 0.463 219 P HA -0.152 nan 4.420 nan 0.000 0.277 219 P C -0.727 176.578 177.300 0.007 0.000 1.237 219 P CA 0.037 63.139 63.100 0.004 0.000 0.819 219 P CB 0.230 31.931 31.700 0.001 0.000 0.841 220 D N -0.265 120.125 120.400 -0.017 0.000 2.384 220 D HA 0.039 4.679 4.640 0.000 0.000 0.244 220 D C 0.496 176.740 176.300 -0.093 0.000 1.251 220 D CA -0.308 53.673 54.000 -0.031 0.000 0.961 220 D CB 0.177 40.954 40.800 -0.039 0.000 1.116 220 D HN 0.204 nan 8.370 nan 0.000 0.484 221 S N -1.026 114.589 115.700 -0.142 0.000 3.272 221 S HA 0.312 4.783 4.470 0.000 0.000 0.265 221 S C 0.895 175.144 174.600 -0.585 0.000 1.555 221 S CA 0.910 58.882 58.200 -0.380 0.000 1.236 221 S CB -0.936 62.090 63.200 -0.290 0.000 0.637 221 S HN 1.104 nan 8.310 nan 0.000 0.397 222 G N 1.546 109.961 108.800 -0.643 0.000 2.897 222 G HA2 -0.030 3.930 3.960 0.000 0.000 0.436 222 G HA3 -0.030 3.930 3.960 0.000 0.000 0.436 222 G C -0.877 173.643 174.900 -0.632 0.000 1.079 222 G CA -0.569 44.249 45.100 -0.469 0.000 1.090 222 G HN 0.618 nan 8.290 nan 0.000 0.480 223 H N 0.926 119.916 119.070 -0.133 0.000 2.717 223 H HA 0.619 5.175 4.556 0.000 0.000 0.366 223 H C 0.001 175.307 175.328 -0.038 0.000 1.132 223 H CA -0.699 55.282 56.048 -0.112 0.000 1.180 223 H CB 1.936 31.572 29.762 -0.211 0.000 1.678 223 H HN 0.421 nan 8.280 nan 0.000 0.537 224 L N 2.313 123.616 121.223 0.134 0.000 2.322 224 L HA 0.196 4.537 4.340 0.000 0.000 0.281 224 L C 0.611 177.568 176.870 0.145 0.000 1.014 224 L CA -0.824 54.087 54.840 0.118 0.000 0.815 224 L CB 1.354 43.465 42.059 0.087 0.000 1.247 224 L HN 0.518 nan 8.230 nan 0.000 0.421 225 H N 4.784 123.901 119.070 0.078 0.000 3.070 225 H HA 0.026 4.582 4.556 0.000 0.000 0.313 225 H C -1.908 173.468 175.328 0.080 0.000 0.997 225 H CA -1.350 54.749 56.048 0.086 0.000 1.438 225 H CB 1.459 31.271 29.762 0.083 0.000 1.455 225 H HN 0.362 nan 8.280 nan 0.000 0.575 226 P HA -0.244 nan 4.420 nan 0.000 0.217 226 P C 2.031 179.521 177.300 0.316 0.000 1.158 226 P CA 0.859 64.106 63.100 0.245 0.000 0.887 226 P CB 0.277 32.118 31.700 0.235 0.000 0.792 227 L N -0.958 120.558 121.223 0.487 0.000 2.083 227 L HA -0.129 4.211 4.340 0.000 0.000 0.209 227 L C 1.975 178.865 176.870 0.034 0.000 1.083 227 L CA 1.946 56.892 54.840 0.177 0.000 0.752 227 L CB -1.003 41.067 42.059 0.018 0.000 0.899 227 L HN 0.034 nan 8.230 nan 0.000 0.433 228 L N -0.948 120.298 121.223 0.039 0.000 2.240 228 L HA -0.131 4.209 4.340 0.000 0.000 0.211 228 L C 2.493 179.400 176.870 0.062 0.000 1.106 228 L CA 0.472 55.309 54.840 -0.005 0.000 0.793 228 L CB -0.503 41.555 42.059 -0.002 0.000 0.927 228 L HN 0.196 nan 8.230 nan 0.000 0.446 229 K N 0.121 120.582 120.400 0.102 0.000 2.147 229 K HA -0.094 4.226 4.320 0.000 0.000 0.205 229 K C 2.061 178.714 176.600 0.089 0.000 1.049 229 K CA 0.940 57.276 56.287 0.082 0.000 0.936 229 K CB 0.020 32.562 32.500 0.070 0.000 0.722 229 K HN 0.159 nan 8.250 nan 0.000 0.446 230 V N 1.003 120.987 119.914 0.116 0.000 2.446 230 V HA -0.149 3.971 4.120 0.000 0.000 0.244 230 V C 2.433 178.675 176.094 0.246 0.000 1.039 230 V CA 1.207 63.617 62.300 0.185 0.000 1.045 230 V CB -0.369 31.576 31.823 0.204 0.000 0.681 230 V HN 0.296 nan 8.190 nan 0.000 0.459 231 R N 0.171 120.743 120.500 0.121 0.000 2.103 231 R HA -0.193 4.147 4.340 0.000 0.000 0.242 231 R C 2.432 178.840 176.300 0.179 0.000 1.142 231 R CA 2.112 58.274 56.100 0.103 0.000 0.960 231 R CB -0.331 29.954 30.300 -0.024 0.000 0.858 231 R HN 0.513 nan 8.270 nan 0.000 0.439 232 S N 0.689 116.464 115.700 0.125 0.000 2.359 232 S HA -0.270 4.200 4.470 0.000 0.000 0.222 232 S C 1.821 176.485 174.600 0.107 0.000 1.038 232 S CA 1.661 59.925 58.200 0.108 0.000 1.051 232 S CB -0.396 62.847 63.200 0.071 0.000 0.944 232 S HN 0.481 nan 8.310 nan 0.000 0.433 233 Q N -0.320 119.534 119.800 0.089 0.000 2.112 233 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 233 Q C 1.827 177.789 176.000 -0.064 0.000 0.987 233 Q CA 1.591 57.391 55.803 -0.005 0.000 0.858 233 Q CB -0.223 28.489 28.738 -0.044 0.000 0.905 233 Q HN 0.501 nan 8.270 nan 0.000 0.420 234 F N 0.317 120.247 119.950 -0.034 0.000 2.075 234 F HA -0.141 4.386 4.527 0.000 0.000 0.297 234 F C 2.647 178.456 175.800 0.015 0.000 1.113 234 F CA 1.597 59.575 58.000 -0.036 0.000 1.218 234 F CB -0.363 38.698 39.000 0.101 0.000 0.984 234 F HN 0.032 nan 8.300 nan 0.000 0.472 235 R N -0.085 120.585 120.500 0.284 0.000 2.133 235 R HA -0.298 4.042 4.340 0.000 0.000 0.247 235 R C 2.241 178.568 176.300 0.046 0.000 1.151 235 R CA 1.996 58.224 56.100 0.213 0.000 0.971 235 R CB -0.357 30.110 30.300 0.278 0.000 0.866 235 R HN 0.255 nan 8.270 nan 0.000 0.447 236 Q N 0.493 120.304 119.800 0.019 0.000 2.016 236 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 236 Q C 1.916 177.849 176.000 -0.113 0.000 0.978 236 Q CA 1.571 57.357 55.803 -0.028 0.000 0.833 236 Q CB -0.161 28.551 28.738 -0.043 0.000 0.895 236 Q HN 0.248 nan 8.270 nan 0.000 0.427 237 I N 0.239 120.665 120.570 -0.240 0.000 2.145 237 I HA -0.305 3.865 4.170 0.000 0.000 0.244 237 I C 2.162 178.072 176.117 -0.345 0.000 1.075 237 I CA 1.645 62.707 61.300 -0.396 0.000 1.332 237 I CB -1.332 36.212 38.000 -0.761 0.000 1.033 237 I HN 0.228 nan 8.210 nan 0.000 0.410 238 F N 0.744 120.467 119.950 -0.378 0.000 2.171 238 F HA -0.202 4.326 4.527 0.000 0.000 0.300 238 F C 2.527 178.212 175.800 -0.191 0.000 1.090 238 F CA 1.051 58.751 58.000 -0.501 0.000 1.293 238 F CB -0.336 37.813 39.000 -1.418 0.000 1.013 238 F HN -0.017 nan 8.300 nan 0.000 0.486 239 L N -0.381 120.863 121.223 0.034 0.000 2.056 239 L HA -0.182 4.158 4.340 0.000 0.000 0.207 239 L C 2.167 179.116 176.870 0.132 0.000 1.078 239 L CA 1.354 56.289 54.840 0.158 0.000 0.749 239 L CB -0.747 41.395 42.059 0.139 0.000 0.901 239 L HN 0.178 nan 8.230 nan 0.000 0.433 240 E N -0.048 120.183 120.200 0.052 0.000 2.265 240 E HA -0.179 4.171 4.350 0.000 0.000 0.196 240 E C 1.598 178.246 176.600 0.080 0.000 0.996 240 E CA 0.906 57.327 56.400 0.036 0.000 0.832 240 E CB -0.072 29.610 29.700 -0.029 0.000 0.756 240 E HN 0.525 nan 8.360 nan 0.000 0.491 241 M N -0.062 119.631 119.600 0.154 0.000 2.626 241 M HA 0.156 4.636 4.480 0.000 0.000 0.262 241 M C 0.720 177.269 176.300 0.415 0.000 1.256 241 M CA 0.055 55.524 55.300 0.282 0.000 0.981 241 M CB 0.732 33.532 32.600 0.334 0.000 1.492 241 M HN 0.228 nan 8.290 nan 0.000 0.474 242 G N 0.624 109.584 108.800 0.266 0.000 2.166 242 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 242 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 242 G C -0.145 174.862 174.900 0.179 0.000 0.986 242 G CA -0.019 45.181 45.100 0.166 0.000 0.683 242 G HN 0.420 nan 8.290 nan 0.000 0.527 243 F N 1.178 121.269 119.950 0.234 0.000 2.396 243 F HA 0.543 5.070 4.527 0.000 0.000 0.343 243 F C 1.182 177.243 175.800 0.434 0.000 1.104 243 F CA -0.179 58.029 58.000 0.347 0.000 1.161 243 F CB 1.395 40.701 39.000 0.510 0.000 1.146 243 F HN -0.082 nan 8.300 nan 0.000 0.522 244 T N 2.438 117.291 114.554 0.498 0.000 2.882 244 T HA 0.126 4.477 4.350 0.000 0.000 0.287 244 T C -0.282 174.542 174.700 0.207 0.000 0.992 244 T CA -0.630 61.684 62.100 0.358 0.000 1.076 244 T CB 0.701 69.730 68.868 0.268 0.000 0.961 244 T HN 0.535 nan 8.240 nan 0.000 0.490 245 E N 4.272 124.403 120.200 -0.115 0.000 2.129 245 E HA 0.227 4.577 4.350 0.000 0.000 0.283 245 E C 0.152 176.466 176.600 -0.477 0.000 1.080 245 E CA -0.539 55.402 56.400 -0.764 0.000 0.867 245 E CB 0.324 29.654 29.700 -0.616 0.000 1.056 245 E HN 0.545 nan 8.360 nan 0.000 0.404 246 M N 4.511 123.793 119.600 -0.529 0.000 2.249 246 M HA 0.499 4.979 4.480 0.000 0.000 0.351 246 M C -2.214 173.868 176.300 -0.363 0.000 1.180 246 M CA -1.991 53.046 55.300 -0.439 0.000 1.127 246 M CB 0.808 33.108 32.600 -0.500 0.000 1.546 246 M HN 0.194 nan 8.290 nan 0.000 0.461 247 P HA 0.166 nan 4.420 nan 0.000 0.272 247 P C -0.560 176.616 177.300 -0.207 0.000 1.223 247 P CA -0.080 62.884 63.100 -0.226 0.000 0.784 247 P CB 0.750 32.332 31.700 -0.198 0.000 0.923 248 T N -0.991 113.464 114.554 -0.166 0.000 3.399 248 T HA 0.092 4.442 4.350 0.000 0.000 0.305 248 T C -0.362 174.268 174.700 -0.116 0.000 0.983 248 T CA -0.142 61.881 62.100 -0.128 0.000 0.967 248 T CB -0.436 68.377 68.868 -0.092 0.000 1.186 248 T HN 0.285 nan 8.240 nan 0.000 0.504 249 D N 5.220 125.529 120.400 -0.152 0.000 2.598 249 D HA 0.128 4.768 4.640 0.000 0.000 0.231 249 D C 0.343 176.537 176.300 -0.176 0.000 1.127 249 D CA 0.257 54.144 54.000 -0.189 0.000 1.126 249 D CB -0.384 40.314 40.800 -0.170 0.000 1.124 249 D HN 0.490 nan 8.370 nan 0.000 0.485 250 N N 1.084 119.695 118.700 -0.150 0.000 3.560 250 N HA -0.074 4.666 4.740 0.000 0.000 0.183 250 N C -0.355 175.235 175.510 0.135 0.000 1.495 250 N CA -0.497 52.516 53.050 -0.060 0.000 0.793 250 N CB -0.839 37.609 38.487 -0.064 0.000 1.681 250 N HN 0.158 nan 8.380 nan 0.000 0.667 251 F N 0.566 120.556 119.950 0.067 0.000 2.451 251 F HA 0.196 4.723 4.527 0.000 0.000 0.299 251 F C 0.781 176.665 175.800 0.140 0.000 1.101 251 F CA 0.441 58.563 58.000 0.203 0.000 1.436 251 F CB 0.429 39.551 39.000 0.204 0.000 1.074 251 F HN 0.252 nan 8.300 nan 0.000 0.553 252 I N 0.719 121.417 120.570 0.214 0.000 2.354 252 I HA 0.179 4.349 4.170 0.000 0.000 0.286 252 I C -0.280 175.865 176.117 0.046 0.000 1.007 252 I CA -0.444 60.910 61.300 0.090 0.000 1.167 252 I CB 1.062 39.083 38.000 0.036 0.000 1.320 252 I HN -0.159 nan 8.210 nan 0.000 0.458 253 E N 4.156 124.368 120.200 0.021 0.000 2.207 253 E HA 0.360 4.710 4.350 0.000 0.000 0.270 253 E C -0.562 176.032 176.600 -0.010 0.000 0.927 253 E CA -0.385 56.028 56.400 0.022 0.000 0.799 253 E CB 2.342 32.062 29.700 0.032 0.000 1.172 253 E HN 0.591 nan 8.360 nan 0.000 0.404 254 S N 0.874 116.635 115.700 0.101 0.000 2.565 254 S HA 0.054 4.524 4.470 0.000 0.000 0.276 254 S C 1.281 175.895 174.600 0.023 0.000 1.326 254 S CA -0.095 58.156 58.200 0.086 0.000 1.045 254 S CB 1.485 64.815 63.200 0.217 0.000 0.918 254 S HN 0.444 nan 8.310 nan 0.000 0.505 255 S N 1.997 117.633 115.700 -0.106 0.000 2.392 255 S HA -0.183 4.287 4.470 0.000 0.000 0.232 255 S C 1.310 175.905 174.600 -0.009 0.000 1.041 255 S CA 1.708 59.775 58.200 -0.222 0.000 1.026 255 S CB -0.940 62.175 63.200 -0.142 0.000 0.845 255 S HN 0.761 nan 8.310 nan 0.000 0.465 256 F N 0.549 120.480 119.950 -0.032 0.000 2.025 256 F HA -0.144 4.383 4.527 0.000 0.000 0.297 256 F C 1.760 177.536 175.800 -0.040 0.000 1.132 256 F CA 2.088 60.067 58.000 -0.035 0.000 1.191 256 F CB -0.891 38.021 39.000 -0.147 0.000 0.963 256 F HN 0.322 nan 8.300 nan 0.000 0.481 257 W N 0.823 122.173 121.300 0.082 0.000 2.353 257 W HA -0.163 4.497 4.660 0.000 0.000 0.319 257 W C 2.731 179.255 176.519 0.007 0.000 1.207 257 W CA 1.823 59.160 57.345 -0.014 0.000 1.291 257 W CB -1.121 28.402 29.460 0.104 0.000 1.159 257 W HN 0.100 nan 8.180 nan 0.000 0.478 258 N N -0.995 117.872 118.700 0.278 0.000 2.094 258 N HA -0.200 4.540 4.740 0.000 0.000 0.191 258 N C 1.496 177.409 175.510 0.671 0.000 1.023 258 N CA 1.716 54.940 53.050 0.291 0.000 0.857 258 N CB -0.324 38.113 38.487 -0.083 0.000 1.013 258 N HN 0.150 nan 8.380 nan 0.000 0.426 259 F N -0.704 119.291 119.950 0.074 0.000 2.532 259 F HA 0.148 4.675 4.527 0.000 0.000 0.276 259 F C 1.684 177.504 175.800 0.033 0.000 0.911 259 F CA -0.613 57.437 58.000 0.085 0.000 1.196 259 F CB -0.094 38.952 39.000 0.077 0.000 1.087 259 F HN -0.143 nan 8.300 nan 0.000 0.775 260 D N 1.203 121.702 120.400 0.166 0.000 2.228 260 D HA -0.162 4.478 4.640 0.000 0.000 0.203 260 D C 1.883 178.092 176.300 -0.151 0.000 0.988 260 D CA 1.244 55.263 54.000 0.031 0.000 0.864 260 D CB -0.120 40.729 40.800 0.081 0.000 0.928 260 D HN 0.231 nan 8.370 nan 0.000 0.469 261 A N -0.323 122.246 122.820 -0.418 0.000 2.132 261 A HA 0.123 4.443 4.320 0.000 0.000 0.213 261 A C 1.512 179.116 177.584 0.033 0.000 1.154 261 A CA 0.099 51.936 52.037 -0.335 0.000 0.753 261 A CB -0.125 18.595 19.000 -0.467 0.000 0.826 261 A HN 0.196 nan 8.150 nan 0.000 0.469 262 L N -0.985 120.289 121.223 0.085 0.000 2.779 262 L HA 0.226 4.566 4.340 0.000 0.000 0.239 262 L C 0.490 177.579 176.870 0.365 0.000 1.245 262 L CA -0.447 54.472 54.840 0.130 0.000 1.064 262 L CB -0.751 41.305 42.059 -0.005 0.000 1.350 262 L HN 0.339 nan 8.230 nan 0.000 0.455 263 F N 1.483 121.549 119.950 0.194 0.000 3.056 263 F HA -0.333 4.194 4.527 0.000 0.000 0.266 263 F C 0.829 176.779 175.800 0.250 0.000 0.957 263 F CA 0.731 58.849 58.000 0.197 0.000 0.894 263 F CB -0.918 38.161 39.000 0.131 0.000 0.832 263 F HN 0.363 nan 8.300 nan 0.000 0.745 264 Q N 2.474 122.366 119.800 0.155 0.000 2.466 264 Q HA 0.304 4.645 4.340 0.000 0.000 0.242 264 Q C -1.937 174.027 176.000 -0.060 0.000 1.046 264 Q CA -2.236 53.505 55.803 -0.104 0.000 0.841 264 Q CB 1.096 29.785 28.738 -0.082 0.000 1.193 264 Q HN 0.151 nan 8.270 nan 0.000 0.508 265 P HA -0.181 nan 4.420 nan 0.000 0.274 265 P C -0.641 176.638 177.300 -0.034 0.000 1.248 265 P CA 0.529 63.559 63.100 -0.116 0.000 0.827 265 P CB 0.624 31.629 31.700 -1.157 0.000 0.972 266 Q N -0.556 119.310 119.800 0.111 0.000 2.296 266 Q HA 0.116 4.456 4.340 0.000 0.000 0.273 266 Q C -0.040 175.995 176.000 0.059 0.000 0.900 266 Q CA 0.218 56.109 55.803 0.147 0.000 0.993 266 Q CB -0.002 28.852 28.738 0.195 0.000 1.132 266 Q HN 0.446 nan 8.270 nan 0.000 0.439 267 Q N 0.147 119.900 119.800 -0.078 0.000 3.576 267 Q HA 0.166 4.507 4.340 0.000 0.000 0.249 267 Q C -1.182 174.807 176.000 -0.019 0.000 0.771 267 Q CA -0.123 55.644 55.803 -0.060 0.000 0.897 267 Q CB 0.749 29.397 28.738 -0.149 0.000 1.551 267 Q HN 0.345 nan 8.270 nan 0.000 0.388 268 H N 1.981 121.000 119.070 -0.084 0.000 2.604 268 H HA 0.182 4.738 4.556 0.000 0.000 0.306 268 H C -1.964 173.346 175.328 -0.031 0.000 1.075 268 H CA -2.051 53.952 56.048 -0.076 0.000 1.357 268 H CB 1.305 31.024 29.762 -0.071 0.000 1.426 268 H HN 0.142 nan 8.280 nan 0.000 0.470 269 P HA -0.004 nan 4.420 nan 0.000 0.301 269 P C -0.139 177.023 177.300 -0.230 0.000 1.560 269 P CA 0.664 63.648 63.100 -0.193 0.000 0.784 269 P CB 0.154 31.772 31.700 -0.137 0.000 1.715 270 A N -1.975 120.706 122.820 -0.232 0.000 2.665 270 A HA 0.124 4.444 4.320 0.000 0.000 0.166 270 A C 0.985 178.535 177.584 -0.056 0.000 1.431 270 A CA -0.100 51.850 52.037 -0.144 0.000 1.883 270 A CB 0.172 19.062 19.000 -0.184 0.000 1.829 270 A HN 0.060 nan 8.150 nan 0.000 0.825 271 R N 0.392 120.873 120.500 -0.032 0.000 2.417 271 R HA 0.337 4.677 4.340 0.000 0.000 0.189 271 R C 0.313 176.698 176.300 0.142 0.000 1.249 271 R CA 0.138 56.278 56.100 0.066 0.000 1.171 271 R CB -0.162 30.177 30.300 0.066 0.000 2.071 271 R HN 0.626 nan 8.270 nan 0.000 0.537 272 D N -0.486 120.058 120.400 0.240 0.000 3.043 272 D HA -0.253 4.388 4.640 0.000 0.000 0.215 272 D C -0.118 176.370 176.300 0.313 0.000 1.165 272 D CA 1.207 55.449 54.000 0.404 0.000 0.953 272 D CB -0.887 40.135 40.800 0.369 0.000 1.115 272 D HN 0.314 nan 8.370 nan 0.000 0.392 273 Q N -0.145 119.788 119.800 0.221 0.000 2.644 273 Q HA 0.298 4.638 4.340 0.000 0.000 0.245 273 Q C -0.577 175.566 176.000 0.238 0.000 1.064 273 Q CA -0.597 55.316 55.803 0.184 0.000 0.860 273 Q CB -0.320 28.480 28.738 0.102 0.000 1.145 273 Q HN 0.267 nan 8.270 nan 0.000 0.515 274 H N 0.314 119.410 119.070 0.043 0.000 2.740 274 H HA -0.225 4.332 4.556 0.000 0.000 0.306 274 H C -0.056 175.334 175.328 0.103 0.000 1.096 274 H CA 1.549 57.638 56.048 0.068 0.000 1.155 274 H CB -0.665 29.098 29.762 0.000 0.000 1.367 274 H HN 0.584 nan 8.280 nan 0.000 0.387 275 D N -0.177 120.332 120.400 0.181 0.000 2.424 275 D HA 0.109 4.750 4.640 0.000 0.000 0.220 275 D C 0.296 176.632 176.300 0.059 0.000 1.150 275 D CA 0.801 54.859 54.000 0.097 0.000 0.831 275 D CB 0.391 41.242 40.800 0.085 0.000 0.981 275 D HN 0.455 nan 8.370 nan 0.000 0.500 276 T N -2.239 112.389 114.554 0.124 0.000 2.916 276 T HA 0.396 4.746 4.350 0.000 0.000 0.305 276 T C -0.844 173.976 174.700 0.200 0.000 1.119 276 T CA -0.764 61.396 62.100 0.100 0.000 1.008 276 T CB 0.560 69.586 68.868 0.263 0.000 1.129 276 T HN -0.191 nan 8.240 nan 0.000 0.480 277 F N 3.393 123.401 119.950 0.097 0.000 2.566 277 F HA 0.435 4.963 4.527 0.000 0.000 0.349 277 F C 0.133 175.925 175.800 -0.013 0.000 1.245 277 F CA -1.670 56.356 58.000 0.043 0.000 1.169 277 F CB -1.147 37.848 39.000 -0.009 0.000 1.470 277 F HN 0.462 nan 8.300 nan 0.000 0.634 278 F N 3.251 123.226 119.950 0.041 0.000 2.418 278 F HA 0.359 4.887 4.527 0.000 0.000 0.341 278 F C 0.245 176.017 175.800 -0.047 0.000 1.120 278 F CA -0.804 57.161 58.000 -0.059 0.000 1.232 278 F CB 0.836 39.735 39.000 -0.168 0.000 1.175 278 F HN 0.152 nan 8.300 nan 0.000 0.569 279 L N 1.881 123.143 121.223 0.066 0.000 2.344 279 L HA 0.625 4.966 4.340 0.000 0.000 0.272 279 L C 0.608 177.508 176.870 0.051 0.000 1.035 279 L CA -0.807 54.045 54.840 0.019 0.000 0.807 279 L CB 1.295 43.332 42.059 -0.037 0.000 1.237 279 L HN 0.721 nan 8.230 nan 0.000 0.442 280 R N -0.244 120.269 120.500 0.022 0.000 2.221 280 R HA 0.165 4.505 4.340 0.000 0.000 0.195 280 R C 0.801 177.106 176.300 0.007 0.000 0.956 280 R CA 0.374 56.489 56.100 0.025 0.000 1.064 280 R CB -0.463 29.847 30.300 0.017 0.000 1.049 280 R HN 0.747 nan 8.270 nan 0.000 0.534 281 D N 2.251 122.645 120.400 -0.009 0.000 2.106 281 D HA -0.076 4.564 4.640 0.000 0.000 0.194 281 D C -0.879 175.415 176.300 -0.010 0.000 0.988 281 D CA 1.308 55.300 54.000 -0.014 0.000 0.845 281 D CB -0.525 40.260 40.800 -0.026 0.000 0.990 281 D HN 0.237 nan 8.370 nan 0.000 0.448 282 P HA 0.338 nan 4.420 nan 0.000 0.254 282 P C -0.187 177.112 177.300 -0.002 0.000 1.494 282 P CA 0.139 63.233 63.100 -0.009 0.000 0.961 282 P CB 0.685 32.377 31.700 -0.014 0.000 1.493 283 A N -0.069 122.755 122.820 0.007 0.000 2.178 283 A HA -0.159 4.161 4.320 0.000 0.000 0.218 283 A C 2.144 179.737 177.584 0.016 0.000 1.157 283 A CA 1.396 53.444 52.037 0.019 0.000 0.689 283 A CB -0.431 18.600 19.000 0.051 0.000 0.787 283 A HN 0.067 nan 8.150 nan 0.000 0.465 284 E N -0.130 120.075 120.200 0.008 0.000 2.110 284 E HA 0.213 4.563 4.350 0.000 0.000 0.193 284 E C 1.046 177.647 176.600 0.002 0.000 0.950 284 E CA 0.722 57.124 56.400 0.004 0.000 0.840 284 E CB -0.215 29.486 29.700 0.002 0.000 0.809 284 E HN 0.398 nan 8.360 nan 0.000 0.465 285 A N 2.060 124.880 122.820 0.000 0.000 2.496 285 A HA 0.367 4.687 4.320 0.000 0.000 0.278 285 A C -0.258 177.328 177.584 0.003 0.000 1.137 285 A CA 0.249 52.285 52.037 -0.001 0.000 0.805 285 A CB -1.148 17.850 19.000 -0.004 0.000 1.077 285 A HN 0.255 nan 8.150 nan 0.000 0.513 286 L N -0.293 120.934 121.223 0.005 0.000 3.189 286 L HA 0.667 5.007 4.340 0.000 0.000 0.244 286 L C -1.146 175.731 176.870 0.012 0.000 0.980 286 L CA -0.726 54.123 54.840 0.014 0.000 1.035 286 L CB 0.876 42.947 42.059 0.021 0.000 1.625 286 L HN 0.482 nan 8.230 nan 0.000 0.447 287 Q N 1.788 121.601 119.800 0.021 0.000 2.495 287 Q HA 0.976 5.316 4.340 0.000 0.000 0.287 287 Q C -1.888 174.127 176.000 0.025 0.000 1.078 287 Q CA -0.486 55.322 55.803 0.009 0.000 0.793 287 Q CB 2.691 31.432 28.738 0.006 0.000 1.459 287 Q HN 0.868 nan 8.270 nan 0.000 0.422 288 L N -1.006 120.203 121.223 -0.024 0.000 2.622 288 L HA 0.686 5.026 4.340 0.000 0.000 0.258 288 L C -2.327 174.474 176.870 -0.115 0.000 0.996 288 L CA -1.794 53.020 54.840 -0.043 0.000 0.858 288 L CB 1.424 43.382 42.059 -0.168 0.000 1.449 288 L HN 0.490 nan 8.230 nan 0.000 0.411 289 P HA -0.084 nan 4.420 nan 0.000 0.191 289 P C 0.988 178.234 177.300 -0.091 0.000 1.337 289 P CA 0.143 63.227 63.100 -0.026 0.000 0.945 289 P CB 0.110 31.837 31.700 0.045 0.000 1.664 290 M N 1.286 120.815 119.600 -0.118 0.000 2.177 290 M HA -0.266 4.215 4.480 0.000 0.000 0.248 290 M C 0.999 177.259 176.300 -0.067 0.000 1.091 290 M CA 1.997 57.223 55.300 -0.122 0.000 1.065 290 M CB -1.251 31.309 32.600 -0.065 0.000 1.345 290 M HN 0.126 nan 8.290 nan 0.000 0.397 291 D N -1.957 118.456 120.400 0.021 0.000 2.078 291 D HA -0.213 4.427 4.640 0.000 0.000 0.193 291 D C 1.780 178.152 176.300 0.120 0.000 0.990 291 D CA 1.627 55.672 54.000 0.075 0.000 0.827 291 D CB -0.540 40.336 40.800 0.128 0.000 0.975 291 D HN 0.439 nan 8.370 nan 0.000 0.451 292 Y N 1.757 122.090 120.300 0.055 0.000 2.114 292 Y HA -0.243 4.308 4.550 0.000 0.000 0.282 292 Y C 2.068 177.983 175.900 0.025 0.000 1.165 292 Y CA 0.850 59.017 58.100 0.111 0.000 1.148 292 Y CB -0.703 37.838 38.460 0.136 0.000 0.972 292 Y HN -0.141 nan 8.280 nan 0.000 0.504 293 V N 0.494 120.217 119.914 -0.318 0.000 2.392 293 V HA -0.328 3.793 4.120 0.000 0.000 0.249 293 V C 2.392 178.258 176.094 -0.380 0.000 1.059 293 V CA 2.193 64.185 62.300 -0.513 0.000 1.051 293 V CB -0.871 30.548 31.823 -0.673 0.000 0.658 293 V HN 0.341 nan 8.190 nan 0.000 0.455 294 Q N 0.394 120.065 119.800 -0.215 0.000 2.046 294 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 294 Q C 2.360 178.269 176.000 -0.151 0.000 0.975 294 Q CA 1.736 57.441 55.803 -0.163 0.000 0.836 294 Q CB -0.315 28.383 28.738 -0.066 0.000 0.896 294 Q HN 0.527 nan 8.270 nan 0.000 0.428 295 R N -0.795 119.670 120.500 -0.057 0.000 2.120 295 R HA -0.095 4.245 4.340 0.000 0.000 0.234 295 R C 2.155 178.442 176.300 -0.023 0.000 1.123 295 R CA 1.298 57.415 56.100 0.029 0.000 0.975 295 R CB -0.300 30.125 30.300 0.208 0.000 0.866 295 R HN 0.169 nan 8.270 nan 0.000 0.446 296 V N 1.338 121.141 119.914 -0.185 0.000 2.239 296 V HA -0.251 3.869 4.120 0.000 0.000 0.242 296 V C 2.436 178.307 176.094 -0.372 0.000 1.038 296 V CA 1.704 63.878 62.300 -0.209 0.000 1.002 296 V CB -0.634 30.969 31.823 -0.367 0.000 0.641 296 V HN 0.299 nan 8.190 nan 0.000 0.449 297 K N 0.575 120.459 120.400 -0.859 0.000 2.097 297 K HA -0.334 3.987 4.320 0.000 0.000 0.214 297 K C 2.292 178.689 176.600 -0.338 0.000 1.052 297 K CA 2.547 58.207 56.287 -1.045 0.000 0.932 297 K CB -0.288 31.767 32.500 -0.742 0.000 0.716 297 K HN 0.408 nan 8.250 nan 0.000 0.455 298 R N 0.272 120.654 120.500 -0.197 0.000 2.177 298 R HA -0.162 4.178 4.340 0.000 0.000 0.221 298 R C 2.387 178.681 176.300 -0.011 0.000 1.110 298 R CA 3.090 59.141 56.100 -0.081 0.000 0.875 298 R CB -1.152 29.095 30.300 -0.089 0.000 0.810 298 R HN 0.480 nan 8.270 nan 0.000 0.437 299 T N -1.200 113.350 114.554 -0.006 0.000 2.802 299 T HA -0.244 4.106 4.350 0.000 0.000 0.269 299 T C 1.967 176.819 174.700 0.253 0.000 1.062 299 T CA 1.741 63.877 62.100 0.059 0.000 1.133 299 T CB -0.736 68.174 68.868 0.070 0.000 0.852 299 T HN 0.415 nan 8.240 nan 0.000 0.485 300 H N 1.213 120.398 119.070 0.191 0.000 2.389 300 H HA -0.020 4.536 4.556 0.000 0.000 0.299 300 H C 2.749 178.305 175.328 0.379 0.000 1.081 300 H CA 2.029 58.273 56.048 0.326 0.000 1.345 300 H CB 0.080 29.893 29.762 0.085 0.000 1.393 300 H HN 0.710 nan 8.280 nan 0.000 0.520 301 S N -0.883 114.998 115.700 0.302 0.000 2.506 301 S HA 0.024 4.495 4.470 0.000 0.000 0.230 301 S C 1.811 176.517 174.600 0.176 0.000 1.066 301 S CA -0.153 58.188 58.200 0.236 0.000 0.940 301 S CB 0.237 63.481 63.200 0.073 0.000 0.818 301 S HN 0.323 nan 8.310 nan 0.000 0.518 302 Q N 0.995 120.857 119.800 0.103 0.000 2.391 302 Q HA 0.437 4.777 4.340 0.000 0.000 0.211 302 Q C 1.053 177.075 176.000 0.037 0.000 0.908 302 Q CA 0.310 56.148 55.803 0.058 0.000 0.920 302 Q CB 0.581 29.329 28.738 0.017 0.000 1.056 302 Q HN 0.724 nan 8.270 nan 0.000 0.523 303 G N -0.165 108.661 108.800 0.042 0.000 2.582 303 G HA2 0.171 4.132 3.960 0.000 0.000 0.222 303 G HA3 0.171 4.132 3.960 0.000 0.000 0.222 303 G C -0.097 174.742 174.900 -0.103 0.000 1.311 303 G CA -0.519 44.583 45.100 0.003 0.000 0.915 303 G HN 0.752 nan 8.290 nan 0.000 0.528 304 G N -3.385 105.335 108.800 -0.133 0.000 2.353 304 G HA2 0.537 4.497 3.960 0.000 0.000 0.424 304 G HA3 0.537 4.497 3.960 0.000 0.000 0.424 304 G C 0.196 174.986 174.900 -0.184 0.000 1.320 304 G CA 0.403 45.345 45.100 -0.263 0.000 0.995 304 G HN 2.397 nan 8.290 nan 0.000 0.580 305 Y N -0.939 119.336 120.300 -0.042 0.000 4.538 305 Y HA -0.179 4.371 4.550 0.000 0.000 0.225 305 Y C 2.254 178.115 175.900 -0.066 0.000 1.074 305 Y CA 2.116 60.183 58.100 -0.055 0.000 1.942 305 Y CB -1.384 37.031 38.460 -0.076 0.000 1.618 305 Y HN 2.658 nan 8.280 nan 0.000 0.642 306 G N -0.904 107.924 108.800 0.046 0.000 2.213 306 G HA2 -0.269 3.691 3.960 0.000 0.000 0.226 306 G HA3 -0.269 3.691 3.960 0.000 0.000 0.226 306 G C 0.152 175.043 174.900 -0.015 0.000 0.992 306 G CA 0.252 45.359 45.100 0.012 0.000 0.632 306 G HN 0.753 nan 8.290 nan 0.000 0.511 307 S N -0.546 115.133 115.700 -0.034 0.000 2.713 307 S HA 0.650 5.120 4.470 0.000 0.000 0.283 307 S C 0.687 175.267 174.600 -0.033 0.000 1.161 307 S CA 0.101 58.268 58.200 -0.055 0.000 0.999 307 S CB 1.312 64.434 63.200 -0.131 0.000 1.039 307 S HN 0.314 nan 8.310 nan 0.000 0.548 308 Q N 1.477 121.265 119.800 -0.020 0.000 2.241 308 Q HA 0.290 4.631 4.340 0.000 0.000 0.296 308 Q C 0.987 177.000 176.000 0.022 0.000 0.889 308 Q CA -0.111 55.693 55.803 0.002 0.000 1.089 308 Q CB 0.394 29.136 28.738 0.007 0.000 1.195 308 Q HN 0.998 nan 8.270 nan 0.000 0.451 309 G N 0.885 109.708 108.800 0.039 0.000 2.561 309 G HA2 -0.338 3.622 3.960 0.000 0.000 0.360 309 G HA3 -0.338 3.622 3.960 0.000 0.000 0.360 309 G C -0.061 174.808 174.900 -0.053 0.000 1.328 309 G CA 0.214 45.364 45.100 0.084 0.000 0.918 309 G HN 0.574 nan 8.290 nan 0.000 0.542 310 Y N 0.703 121.130 120.300 0.211 0.000 2.458 310 Y HA 0.308 4.859 4.550 0.000 0.000 0.256 310 Y C 1.527 177.562 175.900 0.225 0.000 1.159 310 Y CA 0.325 58.500 58.100 0.126 0.000 1.261 310 Y CB 0.369 38.779 38.460 -0.083 0.000 1.119 310 Y HN 0.524 nan 8.280 nan 0.000 0.524 311 K N 0.784 121.408 120.400 0.373 0.000 3.156 311 K HA -0.260 4.060 4.320 0.000 0.000 0.266 311 K C -1.078 175.740 176.600 0.365 0.000 0.966 311 K CA 0.712 57.172 56.287 0.287 0.000 0.719 311 K CB -2.105 30.503 32.500 0.181 0.000 1.333 311 K HN 0.554 nan 8.250 nan 0.000 0.468 312 Y N -2.403 118.009 120.300 0.186 0.000 2.665 312 Y HA 0.584 5.134 4.550 0.000 0.000 0.336 312 Y C -0.405 175.597 175.900 0.170 0.000 1.085 312 Y CA -2.112 56.081 58.100 0.156 0.000 1.096 312 Y CB 1.022 39.572 38.460 0.151 0.000 1.301 312 Y HN -0.045 nan 8.280 nan 0.000 0.493 313 N N 1.563 120.232 118.700 -0.050 0.000 2.420 313 N HA 0.048 4.788 4.740 0.000 0.000 0.249 313 N C -1.801 173.501 175.510 -0.347 0.000 1.033 313 N CA -0.262 52.696 53.050 -0.152 0.000 0.944 313 N CB 0.391 38.861 38.487 -0.029 0.000 1.113 313 N HN 0.846 nan 8.380 nan 0.000 0.502 314 W N 4.696 125.673 121.300 -0.537 0.000 2.485 314 W HA 0.174 4.834 4.660 0.000 0.000 0.315 314 W C -0.244 176.147 176.519 -0.213 0.000 1.304 314 W CA -0.355 56.710 57.345 -0.467 0.000 1.345 314 W CB 0.332 29.569 29.460 -0.372 0.000 1.368 314 W HN 0.244 nan 8.180 nan 0.000 0.497 315 K N 6.039 126.070 120.400 -0.615 0.000 2.248 315 K HA 0.166 4.486 4.320 0.000 0.000 0.281 315 K C 0.863 176.944 176.600 -0.865 0.000 1.054 315 K CA -0.266 55.725 56.287 -0.493 0.000 0.903 315 K CB 1.186 33.499 32.500 -0.311 0.000 1.077 315 K HN 0.658 nan 8.250 nan 0.000 0.474 316 L N 2.120 123.019 121.223 -0.539 0.000 2.093 316 L HA -0.185 4.155 4.340 0.000 0.000 0.208 316 L C 0.499 177.192 176.870 -0.295 0.000 1.085 316 L CA 1.644 56.219 54.840 -0.442 0.000 0.755 316 L CB 0.117 42.184 42.059 0.013 0.000 0.904 316 L HN 0.730 nan 8.230 nan 0.000 0.435 317 D N -0.442 119.834 120.400 -0.207 0.000 2.221 317 D HA -0.251 4.389 4.640 0.000 0.000 0.204 317 D C 1.932 178.152 176.300 -0.134 0.000 0.982 317 D CA 1.109 55.032 54.000 -0.129 0.000 0.857 317 D CB 0.145 40.888 40.800 -0.095 0.000 0.934 317 D HN 0.372 nan 8.370 nan 0.000 0.475 318 E N 0.619 120.685 120.200 -0.224 0.000 2.028 318 E HA -0.026 4.324 4.350 0.000 0.000 0.190 318 E C 1.951 178.481 176.600 -0.117 0.000 0.984 318 E CA 1.309 57.608 56.400 -0.167 0.000 0.800 318 E CB -0.451 29.100 29.700 -0.249 0.000 0.758 318 E HN 0.134 nan 8.360 nan 0.000 0.448 319 A N 1.178 123.865 122.820 -0.222 0.000 1.986 319 A HA -0.215 4.105 4.320 0.000 0.000 0.220 319 A C 2.079 179.683 177.584 0.033 0.000 1.171 319 A CA 1.634 53.658 52.037 -0.022 0.000 0.640 319 A CB -0.605 18.474 19.000 0.132 0.000 0.811 319 A HN 0.150 nan 8.150 nan 0.000 0.451 320 R N 0.449 120.938 120.500 -0.018 0.000 2.193 320 R HA -0.029 4.311 4.340 0.000 0.000 0.229 320 R C 0.143 176.453 176.300 0.016 0.000 1.110 320 R CA 0.529 56.629 56.100 0.000 0.000 0.988 320 R CB -0.507 29.781 30.300 -0.020 0.000 0.871 320 R HN 0.514 nan 8.270 nan 0.000 0.458 321 K N 2.563 122.983 120.400 0.033 0.000 2.430 321 K HA -0.011 4.309 4.320 0.000 0.000 0.280 321 K C -0.058 176.526 176.600 -0.026 0.000 1.063 321 K CA 0.123 56.458 56.287 0.079 0.000 1.071 321 K CB 0.162 32.824 32.500 0.268 0.000 0.899 321 K HN -0.027 nan 8.250 nan 0.000 0.473 322 N N 2.304 120.983 118.700 -0.035 0.000 2.513 322 N HA 0.426 5.166 4.740 0.000 0.000 0.274 322 N C -0.396 174.959 175.510 -0.260 0.000 1.189 322 N CA -0.320 52.664 53.050 -0.109 0.000 0.975 322 N CB 0.592 39.051 38.487 -0.045 0.000 1.157 322 N HN 0.373 nan 8.380 nan 0.000 0.465 323 L N -2.482 118.558 121.223 -0.305 0.000 2.816 323 L HA 0.607 4.947 4.340 0.000 0.000 0.262 323 L C -1.497 175.268 176.870 -0.174 0.000 1.106 323 L CA -0.951 53.649 54.840 -0.401 0.000 0.973 323 L CB 1.001 42.536 42.059 -0.872 0.000 1.570 323 L HN 0.213 nan 8.230 nan 0.000 0.379 324 L N 1.834 123.007 121.223 -0.083 0.000 2.262 324 L HA 0.535 4.875 4.340 0.000 0.000 0.288 324 L C 0.285 177.282 176.870 0.212 0.000 1.035 324 L CA -0.555 54.365 54.840 0.134 0.000 0.820 324 L CB 1.187 43.347 42.059 0.168 0.000 1.204 324 L HN 0.669 nan 8.230 nan 0.000 0.424 325 R N 1.529 122.145 120.500 0.194 0.000 3.150 325 R HA -0.168 4.173 4.340 0.000 0.000 0.279 325 R C 1.267 177.581 176.300 0.023 0.000 0.742 325 R CA 0.878 57.027 56.100 0.081 0.000 1.080 325 R CB 0.396 30.760 30.300 0.107 0.000 0.918 325 R HN 0.801 nan 8.270 nan 0.000 0.386 326 T N 0.746 115.268 114.554 -0.053 0.000 3.043 326 T HA 0.004 4.354 4.350 0.000 0.000 0.263 326 T C 0.048 174.709 174.700 -0.065 0.000 1.094 326 T CA 0.728 62.788 62.100 -0.067 0.000 1.127 326 T CB -0.182 68.683 68.868 -0.004 0.000 0.905 326 T HN 0.848 nan 8.240 nan 0.000 0.490 327 H N -1.701 117.417 119.070 0.080 0.000 3.079 327 H HA 0.498 5.055 4.556 0.000 0.000 0.356 327 H C 0.615 175.926 175.328 -0.028 0.000 1.221 327 H CA -0.699 55.356 56.048 0.011 0.000 1.185 327 H CB 0.432 30.231 29.762 0.061 0.000 1.882 327 H HN -0.031 nan 8.280 nan 0.000 0.543 328 T N -2.045 112.561 114.554 0.087 0.000 3.025 328 T HA -0.144 4.206 4.350 0.000 0.000 0.270 328 T C 1.274 175.974 174.700 -0.000 0.000 1.126 328 T CA 1.400 63.503 62.100 0.005 0.000 1.105 328 T CB -0.742 68.076 68.868 -0.084 0.000 0.884 328 T HN 0.652 nan 8.240 nan 0.000 0.522 329 T N 2.744 117.262 114.554 -0.059 0.000 2.778 329 T HA -0.177 4.173 4.350 0.000 0.000 0.269 329 T C 2.401 177.035 174.700 -0.110 0.000 1.050 329 T CA 1.707 63.678 62.100 -0.215 0.000 1.137 329 T CB -0.630 67.830 68.868 -0.680 0.000 0.860 329 T HN 0.811 nan 8.240 nan 0.000 0.468 330 S N 2.124 117.885 115.700 0.101 0.000 2.370 330 S HA -0.084 4.386 4.470 0.000 0.000 0.226 330 S C 2.459 177.087 174.600 0.048 0.000 1.033 330 S CA 1.076 59.372 58.200 0.160 0.000 1.011 330 S CB -0.769 62.583 63.200 0.253 0.000 0.852 330 S HN 0.524 nan 8.310 nan 0.000 0.457 331 A N 1.738 124.552 122.820 -0.010 0.000 1.948 331 A HA -0.067 4.253 4.320 0.000 0.000 0.220 331 A C 2.476 179.995 177.584 -0.109 0.000 1.177 331 A CA 2.134 54.113 52.037 -0.096 0.000 0.636 331 A CB -1.300 17.636 19.000 -0.108 0.000 0.815 331 A HN 0.604 nan 8.150 nan 0.000 0.449 332 S N -0.291 115.370 115.700 -0.065 0.000 2.383 332 S HA 0.043 4.513 4.470 0.000 0.000 0.227 332 S C 2.301 176.884 174.600 -0.028 0.000 1.026 332 S CA 0.993 59.178 58.200 -0.025 0.000 0.981 332 S CB -0.456 62.772 63.200 0.047 0.000 0.818 332 S HN 0.814 nan 8.310 nan 0.000 0.472 333 A N 2.689 125.488 122.820 -0.034 0.000 1.865 333 A HA -0.164 4.156 4.320 0.000 0.000 0.217 333 A C 2.196 179.914 177.584 0.224 0.000 1.191 333 A CA 1.244 53.330 52.037 0.080 0.000 0.623 333 A CB -0.506 18.615 19.000 0.203 0.000 0.826 333 A HN 0.311 nan 8.150 nan 0.000 0.444 334 R N -0.649 119.872 120.500 0.035 0.000 2.103 334 R HA -0.195 4.146 4.340 0.000 0.000 0.234 334 R C 2.564 178.818 176.300 -0.076 0.000 1.132 334 R CA 1.572 57.497 56.100 -0.292 0.000 0.925 334 R CB -1.197 28.786 30.300 -0.529 0.000 0.842 334 R HN 0.528 nan 8.270 nan 0.000 0.430 335 A N 1.565 124.307 122.820 -0.131 0.000 1.896 335 A HA -0.212 4.108 4.320 0.000 0.000 0.220 335 A C 2.439 180.048 177.584 0.041 0.000 1.206 335 A CA 1.746 53.688 52.037 -0.158 0.000 0.647 335 A CB -0.857 17.953 19.000 -0.316 0.000 0.828 335 A HN 0.258 nan 8.150 nan 0.000 0.455 336 L N -2.611 118.689 121.223 0.127 0.000 2.046 336 L HA -0.189 4.151 4.340 0.000 0.000 0.208 336 L C 2.603 179.551 176.870 0.129 0.000 1.077 336 L CA 1.875 56.820 54.840 0.174 0.000 0.747 336 L CB -0.643 41.492 42.059 0.126 0.000 0.896 336 L HN 0.626 nan 8.230 nan 0.000 0.432 337 Y N 0.847 121.165 120.300 0.030 0.000 2.128 337 Y HA -0.303 4.247 4.550 0.000 0.000 0.284 337 Y C 2.839 178.736 175.900 -0.006 0.000 1.154 337 Y CA 1.620 59.703 58.100 -0.029 0.000 1.149 337 Y CB -0.160 38.330 38.460 0.049 0.000 0.976 337 Y HN -0.040 nan 8.280 nan 0.000 0.505 338 R N -0.330 120.256 120.500 0.142 0.000 2.094 338 R HA -0.230 4.110 4.340 0.000 0.000 0.239 338 R C 2.229 178.508 176.300 -0.036 0.000 1.137 338 R CA 1.842 57.964 56.100 0.037 0.000 0.943 338 R CB -0.839 29.473 30.300 0.019 0.000 0.850 338 R HN 0.440 nan 8.270 nan 0.000 0.433 339 L N 0.719 121.961 121.223 0.031 0.000 2.043 339 L HA -0.168 4.172 4.340 0.000 0.000 0.212 339 L C 2.130 179.018 176.870 0.030 0.000 1.075 339 L CA 2.171 57.050 54.840 0.066 0.000 0.752 339 L CB -0.645 41.523 42.059 0.182 0.000 0.891 339 L HN 0.178 nan 8.230 nan 0.000 0.432 340 A N -1.330 121.468 122.820 -0.037 0.000 2.131 340 A HA -0.180 4.140 4.320 0.000 0.000 0.220 340 A C 1.991 179.496 177.584 -0.131 0.000 1.158 340 A CA 1.498 53.486 52.037 -0.082 0.000 0.665 340 A CB -0.431 18.441 19.000 -0.213 0.000 0.795 340 A HN 0.661 nan 8.150 nan 0.000 0.460 341 Q N 0.092 119.786 119.800 -0.177 0.000 2.424 341 Q HA 0.106 4.446 4.340 0.000 0.000 0.204 341 Q C 0.077 176.043 176.000 -0.057 0.000 0.933 341 Q CA 0.308 56.027 55.803 -0.140 0.000 0.929 341 Q CB -0.084 28.555 28.738 -0.164 0.000 1.037 341 Q HN 0.589 nan 8.270 nan 0.000 0.511 342 K N 1.885 122.265 120.400 -0.034 0.000 2.451 342 K HA -0.022 4.299 4.320 0.000 0.000 0.280 342 K C 1.130 177.727 176.600 -0.006 0.000 1.020 342 K CA -0.099 56.175 56.287 -0.023 0.000 1.008 342 K CB 0.718 33.194 32.500 -0.040 0.000 0.917 342 K HN -0.097 nan 8.250 nan 0.000 0.478 343 K N 1.850 122.245 120.400 -0.009 0.000 1.976 343 K HA -0.186 4.134 4.320 0.000 0.000 0.233 343 K C -1.172 175.440 176.600 0.019 0.000 1.032 343 K CA 1.692 57.980 56.287 0.002 0.000 1.032 343 K CB -1.691 30.807 32.500 -0.004 0.000 0.733 343 K HN 0.628 nan 8.250 nan 0.000 0.448 344 P HA 0.196 nan 4.420 nan 0.000 0.296 344 P C -0.676 176.663 177.300 0.064 0.000 1.310 344 P CA -0.786 62.345 63.100 0.052 0.000 0.900 344 P CB 0.819 32.539 31.700 0.034 0.000 1.111 345 F N 1.562 121.514 119.950 0.003 0.000 2.506 345 F HA 0.373 4.900 4.527 0.000 0.000 0.351 345 F C 0.169 175.949 175.800 -0.033 0.000 1.136 345 F CA 0.930 58.925 58.000 -0.008 0.000 1.298 345 F CB 0.771 39.788 39.000 0.028 0.000 1.145 345 F HN 0.304 nan 8.300 nan 0.000 0.593 346 T N 7.674 121.430 114.554 -1.329 0.000 3.011 346 T HA 0.394 4.744 4.350 0.000 0.000 0.303 346 T C -2.901 170.972 174.700 -1.378 0.000 0.997 346 T CA -1.892 59.607 62.100 -1.001 0.000 1.007 346 T CB 1.119 69.700 68.868 -0.478 0.000 1.017 346 T HN 0.521 nan 8.240 nan 0.000 0.443 347 P HA 0.283 nan 4.420 nan 0.000 0.266 347 P C -0.458 176.596 177.300 -0.411 0.000 1.193 347 P CA -0.084 62.735 63.100 -0.469 0.000 0.770 347 P CB 0.751 32.308 31.700 -0.238 0.000 0.836 348 V N -1.141 118.554 119.914 -0.364 0.000 3.202 348 V HA 0.681 4.801 4.120 0.000 0.000 0.306 348 V C -1.015 174.766 176.094 -0.522 0.000 1.283 348 V CA -1.075 60.929 62.300 -0.492 0.000 1.065 348 V CB 2.308 33.666 31.823 -0.774 0.000 1.079 348 V HN 0.385 nan 8.190 nan 0.000 0.448 349 K N 1.064 121.096 120.400 -0.612 0.000 2.668 349 K HA 0.614 4.935 4.320 0.000 0.000 0.246 349 K C -2.145 174.334 176.600 -0.201 0.000 0.976 349 K CA -0.374 55.546 56.287 -0.612 0.000 0.902 349 K CB 1.786 33.581 32.500 -1.174 0.000 1.172 349 K HN 0.686 nan 8.250 nan 0.000 0.452 350 Y N 1.998 122.419 120.300 0.201 0.000 2.528 350 Y HA 0.627 5.177 4.550 0.000 0.000 0.335 350 Y C -0.047 176.048 175.900 0.325 0.000 1.093 350 Y CA -1.425 56.802 58.100 0.211 0.000 1.134 350 Y CB 1.133 39.623 38.460 0.049 0.000 1.253 350 Y HN 0.504 nan 8.280 nan 0.000 0.478 351 F N -1.100 118.877 119.950 0.045 0.000 2.693 351 F HA 0.807 5.334 4.527 0.000 0.000 0.309 351 F C -1.379 174.176 175.800 -0.407 0.000 1.129 351 F CA -1.136 56.560 58.000 -0.507 0.000 0.948 351 F CB 1.819 40.039 39.000 -1.300 0.000 1.315 351 F HN 0.446 nan 8.300 nan 0.000 0.447 352 S N 1.938 117.391 115.700 -0.412 0.000 2.560 352 S HA 0.683 5.153 4.470 0.000 0.000 0.283 352 S C -1.672 172.836 174.600 -0.154 0.000 1.141 352 S CA -0.816 57.151 58.200 -0.389 0.000 0.902 352 S CB 1.004 64.007 63.200 -0.329 0.000 1.104 352 S HN 0.897 nan 8.310 nan 0.000 0.454 353 I N 2.742 123.269 120.570 -0.071 0.000 2.428 353 I HA 0.483 4.653 4.170 0.000 0.000 0.279 353 I C -0.759 175.339 176.117 -0.032 0.000 1.040 353 I CA -0.163 61.122 61.300 -0.025 0.000 1.171 353 I CB 0.960 38.995 38.000 0.058 0.000 1.312 353 I HN 0.713 nan 8.210 nan 0.000 0.470 354 D N 6.016 126.379 120.400 -0.061 0.000 2.819 354 D HA 0.252 4.893 4.640 0.000 0.000 0.232 354 D C -0.493 175.735 176.300 -0.119 0.000 1.160 354 D CA -0.676 53.312 54.000 -0.021 0.000 0.858 354 D CB 2.742 43.534 40.800 -0.013 0.000 1.610 354 D HN 0.503 nan 8.370 nan 0.000 0.481 355 R N 0.934 121.356 120.500 -0.130 0.000 2.643 355 R HA 0.406 4.747 4.340 0.000 0.000 0.270 355 R C -0.576 175.286 176.300 -0.731 0.000 1.061 355 R CA -0.283 55.523 56.100 -0.490 0.000 1.107 355 R CB 0.676 30.622 30.300 -0.590 0.000 0.999 355 R HN 0.114 nan 8.270 nan 0.000 0.460 356 V N 0.079 119.455 119.914 -0.896 0.000 3.141 356 V HA 0.620 4.740 4.120 0.000 0.000 0.312 356 V C -0.900 174.555 176.094 -1.066 0.000 1.157 356 V CA -1.274 60.454 62.300 -0.953 0.000 1.041 356 V CB 1.636 33.221 31.823 -0.396 0.000 1.071 356 V HN 0.704 nan 8.190 nan 0.000 0.441 357 F N 1.261 121.191 119.950 -0.034 0.000 2.477 357 F HA 0.790 5.317 4.527 0.000 0.000 0.335 357 F C 0.266 175.971 175.800 -0.159 0.000 1.130 357 F CA -0.655 57.321 58.000 -0.041 0.000 0.948 357 F CB 1.656 40.693 39.000 0.062 0.000 1.154 357 F HN 0.669 nan 8.300 nan 0.000 0.439 358 R N 1.686 122.097 120.500 -0.149 0.000 2.732 358 R HA 0.483 4.823 4.340 0.000 0.000 0.278 358 R C -1.082 174.792 176.300 -0.710 0.000 0.976 358 R CA -0.852 55.069 56.100 -0.300 0.000 0.963 358 R CB 1.384 31.563 30.300 -0.202 0.000 1.150 358 R HN 0.489 nan 8.270 nan 0.000 0.478 359 N N 1.871 120.197 118.700 -0.623 0.000 2.918 359 N HA 0.111 4.851 4.740 0.000 0.000 0.247 359 N C -1.317 174.059 175.510 -0.224 0.000 1.117 359 N CA -0.023 52.640 53.050 -0.644 0.000 1.005 359 N CB 0.888 39.198 38.487 -0.295 0.000 1.297 359 N HN 0.623 nan 8.380 nan 0.000 0.513 360 E N -0.071 120.024 120.200 -0.175 0.000 2.412 360 E HA 0.428 4.778 4.350 0.000 0.000 0.255 360 E C -0.637 175.964 176.600 0.002 0.000 0.933 360 E CA -0.643 55.715 56.400 -0.070 0.000 0.823 360 E CB 0.847 30.486 29.700 -0.102 0.000 1.352 360 E HN 0.305 nan 8.360 nan 0.000 0.406 361 T N 0.200 114.759 114.554 0.008 0.000 2.752 361 T HA 0.233 4.584 4.350 0.000 0.000 0.295 361 T C 0.571 175.291 174.700 0.034 0.000 0.923 361 T CA -0.476 61.642 62.100 0.030 0.000 1.112 361 T CB -0.063 68.819 68.868 0.023 0.000 0.884 361 T HN 0.444 nan 8.240 nan 0.000 0.525 362 L N 5.379 126.635 121.223 0.054 0.000 2.451 362 L HA 0.210 4.551 4.340 0.000 0.000 0.272 362 L C 0.200 177.096 176.870 0.044 0.000 1.258 362 L CA 0.160 55.035 54.840 0.058 0.000 1.132 362 L CB -0.636 41.472 42.059 0.081 0.000 1.361 362 L HN 0.875 nan 8.230 nan 0.000 0.438 363 D N 3.030 123.452 120.400 0.037 0.000 3.237 363 D HA 0.297 4.937 4.640 0.000 0.000 0.227 363 D C -0.158 176.161 176.300 0.031 0.000 1.378 363 D CA -0.037 53.981 54.000 0.030 0.000 1.066 363 D CB 1.380 42.194 40.800 0.024 0.000 1.237 363 D HN 0.234 nan 8.370 nan 0.000 0.629 364 A N -0.140 122.695 122.820 0.026 0.000 2.749 364 A HA 0.420 4.740 4.320 0.000 0.000 0.299 364 A C 0.610 178.211 177.584 0.027 0.000 1.105 364 A CA 0.233 52.287 52.037 0.028 0.000 0.987 364 A CB -0.506 18.504 19.000 0.016 0.000 1.180 364 A HN 0.540 nan 8.150 nan 0.000 0.528 365 T N -4.438 110.136 114.554 0.034 0.000 2.964 365 T HA 0.347 4.697 4.350 0.000 0.000 0.250 365 T C 0.219 174.953 174.700 0.056 0.000 0.982 365 T CA 0.390 62.498 62.100 0.014 0.000 0.959 365 T CB 0.047 68.915 68.868 0.001 0.000 1.141 365 T HN 0.494 nan 8.240 nan 0.000 0.494 366 H N -0.419 118.620 119.070 -0.051 0.000 3.704 366 H HA 0.216 4.772 4.556 0.000 0.000 0.456 366 H C -1.688 173.574 175.328 -0.111 0.000 1.737 366 H CA -0.825 55.162 56.048 -0.102 0.000 1.659 366 H CB 0.927 30.578 29.762 -0.184 0.000 2.935 366 H HN 0.264 nan 8.280 nan 0.000 0.408 367 L N 2.932 124.122 121.223 -0.054 0.000 2.472 367 L HA 0.449 4.789 4.340 0.000 0.000 0.260 367 L C 1.266 178.052 176.870 -0.140 0.000 1.209 367 L CA 0.554 55.365 54.840 -0.049 0.000 0.817 367 L CB 0.636 42.708 42.059 0.021 0.000 1.106 367 L HN 0.784 nan 8.230 nan 0.000 0.479 368 A N 1.990 124.789 122.820 -0.034 0.000 2.259 368 A HA -0.032 4.288 4.320 0.000 0.000 0.212 368 A C 0.362 177.965 177.584 0.031 0.000 1.178 368 A CA 1.146 53.149 52.037 -0.056 0.000 0.734 368 A CB -1.045 17.989 19.000 0.057 0.000 0.774 368 A HN 0.761 nan 8.150 nan 0.000 0.481 369 E N -0.795 119.442 120.200 0.060 0.000 2.311 369 E HA 0.602 4.953 4.350 0.000 0.000 0.281 369 E C -0.723 175.917 176.600 0.067 0.000 0.905 369 E CA -0.969 55.506 56.400 0.126 0.000 0.778 369 E CB 0.878 30.789 29.700 0.353 0.000 1.240 369 E HN 0.464 nan 8.360 nan 0.000 0.410 370 F N -0.663 119.036 119.950 -0.419 0.000 2.745 370 F HA 0.570 5.097 4.527 0.000 0.000 0.316 370 F C -1.278 174.207 175.800 -0.525 0.000 1.155 370 F CA -1.571 56.150 58.000 -0.465 0.000 0.937 370 F CB 1.195 39.958 39.000 -0.395 0.000 1.361 370 F HN 0.372 nan 8.300 nan 0.000 0.472 371 H N 1.192 120.030 119.070 -0.387 0.000 2.668 371 H HA 0.321 4.877 4.556 0.000 0.000 0.303 371 H C -0.814 174.146 175.328 -0.613 0.000 1.074 371 H CA -0.374 55.408 56.048 -0.445 0.000 1.406 371 H CB 1.215 30.844 29.762 -0.222 0.000 1.442 371 H HN 0.545 nan 8.280 nan 0.000 0.482 372 Q N 4.407 123.907 119.800 -0.501 0.000 2.331 372 Q HA 0.366 4.707 4.340 0.000 0.000 0.267 372 Q C -0.920 174.949 176.000 -0.219 0.000 1.006 372 Q CA -0.992 54.561 55.803 -0.418 0.000 0.818 372 Q CB 1.361 29.803 28.738 -0.492 0.000 1.276 372 Q HN 0.799 nan 8.270 nan 0.000 0.450 373 I N 0.930 121.405 120.570 -0.158 0.000 2.437 373 I HA 0.650 4.820 4.170 0.000 0.000 0.298 373 I C -1.143 174.890 176.117 -0.139 0.000 0.984 373 I CA -0.457 60.786 61.300 -0.095 0.000 1.214 373 I CB 1.772 39.781 38.000 0.015 0.000 1.365 373 I HN 0.759 nan 8.210 nan 0.000 0.469 374 E N 4.183 124.247 120.200 -0.226 0.000 2.292 374 E HA 0.696 5.046 4.350 0.000 0.000 0.272 374 E C -1.245 175.021 176.600 -0.556 0.000 0.881 374 E CA -0.900 55.290 56.400 -0.350 0.000 0.754 374 E CB 2.148 31.725 29.700 -0.205 0.000 1.201 374 E HN 0.976 nan 8.360 nan 0.000 0.425 375 G N 1.637 109.892 108.800 -0.908 0.000 2.495 375 G HA2 0.579 4.539 3.960 0.000 0.000 0.318 375 G HA3 0.579 4.539 3.960 0.000 0.000 0.318 375 G C -1.471 173.222 174.900 -0.345 0.000 1.257 375 G CA -0.553 43.991 45.100 -0.927 0.000 0.962 375 G HN 0.439 nan 8.290 nan 0.000 0.483 376 V N 2.041 122.075 119.914 0.200 0.000 2.760 376 V HA 0.782 4.902 4.120 0.000 0.000 0.309 376 V C -1.326 174.996 176.094 0.379 0.000 1.077 376 V CA -0.588 61.905 62.300 0.321 0.000 0.910 376 V CB 2.013 34.031 31.823 0.325 0.000 1.008 376 V HN 0.623 nan 8.190 nan 0.000 0.424 377 V N 5.735 125.825 119.914 0.293 0.000 2.540 377 V HA 0.910 5.030 4.120 0.000 0.000 0.302 377 V C 0.163 176.305 176.094 0.080 0.000 1.035 377 V CA 0.097 62.468 62.300 0.120 0.000 0.873 377 V CB 1.689 33.605 31.823 0.156 0.000 0.992 377 V HN 1.302 nan 8.190 nan 0.000 0.428 378 A N 3.439 126.267 122.820 0.012 0.000 2.375 378 A HA 0.811 5.132 4.320 0.000 0.000 0.291 378 A C -0.890 176.770 177.584 0.126 0.000 1.160 378 A CA -0.303 51.795 52.037 0.102 0.000 0.747 378 A CB 1.158 20.262 19.000 0.173 0.000 1.170 378 A HN 0.749 nan 8.150 nan 0.000 0.458 379 D N 0.041 120.489 120.400 0.081 0.000 2.895 379 D HA 0.351 4.991 4.640 0.000 0.000 0.320 379 D C -0.882 175.433 176.300 0.026 0.000 1.249 379 D CA -0.360 53.657 54.000 0.028 0.000 0.997 379 D CB 0.901 41.671 40.800 -0.050 0.000 1.430 379 D HN 0.648 nan 8.370 nan 0.000 0.558 380 H N -0.790 118.304 119.070 0.040 0.000 2.517 380 H HA 0.479 5.035 4.556 0.000 0.000 0.317 380 H C 0.568 175.903 175.328 0.011 0.000 1.080 380 H CA -0.086 55.959 56.048 -0.006 0.000 1.301 380 H CB 1.384 31.152 29.762 0.010 0.000 1.425 380 H HN 0.577 nan 8.280 nan 0.000 0.471 381 G N 3.801 112.684 108.800 0.137 0.000 2.338 381 G HA2 -0.281 3.679 3.960 0.000 0.000 0.296 381 G HA3 -0.281 3.679 3.960 0.000 0.000 0.296 381 G C -0.066 174.941 174.900 0.177 0.000 1.040 381 G CA -0.200 44.968 45.100 0.114 0.000 1.004 381 G HN 0.469 nan 8.290 nan 0.000 0.509 382 L N 0.748 122.074 121.223 0.171 0.000 2.397 382 L HA 0.566 4.907 4.340 0.000 0.000 0.271 382 L C 1.345 178.378 176.870 0.273 0.000 1.148 382 L CA 0.153 55.186 54.840 0.321 0.000 0.825 382 L CB 1.061 43.210 42.059 0.151 0.000 1.117 382 L HN 0.481 nan 8.230 nan 0.000 0.456 383 T N -0.809 113.916 114.554 0.285 0.000 2.949 383 T HA 0.280 4.631 4.350 0.000 0.000 0.287 383 T C 0.702 175.367 174.700 -0.058 0.000 1.034 383 T CA -0.879 61.196 62.100 -0.043 0.000 1.018 383 T CB 1.548 70.261 68.868 -0.257 0.000 1.135 383 T HN 0.401 nan 8.240 nan 0.000 0.532 384 L N 1.653 122.824 121.223 -0.087 0.000 2.127 384 L HA 0.142 4.482 4.340 0.000 0.000 0.211 384 L C 2.459 179.228 176.870 -0.168 0.000 1.089 384 L CA 2.543 57.320 54.840 -0.106 0.000 0.757 384 L CB -1.287 40.708 42.059 -0.108 0.000 0.899 384 L HN 0.989 nan 8.230 nan 0.000 0.434 385 G N -1.977 106.700 108.800 -0.205 0.000 2.422 385 G HA2 -0.292 3.669 3.960 0.000 0.000 0.218 385 G HA3 -0.292 3.669 3.960 0.000 0.000 0.218 385 G C 1.360 176.163 174.900 -0.161 0.000 1.146 385 G CA 1.082 46.046 45.100 -0.226 0.000 0.769 385 G HN 0.609 nan 8.290 nan 0.000 0.547 386 H N -0.700 118.325 119.070 -0.074 0.000 2.321 386 H HA 0.013 4.570 4.556 0.000 0.000 0.300 386 H C 2.508 177.792 175.328 -0.073 0.000 1.087 386 H CA 0.763 56.781 56.048 -0.050 0.000 1.319 386 H CB -0.011 29.740 29.762 -0.019 0.000 1.379 386 H HN 0.131 nan 8.280 nan 0.000 0.501 387 L N 0.716 121.967 121.223 0.047 0.000 2.013 387 L HA -0.252 4.088 4.340 0.000 0.000 0.212 387 L C 2.049 178.829 176.870 -0.150 0.000 1.073 387 L CA 1.840 56.657 54.840 -0.038 0.000 0.753 387 L CB -0.630 41.398 42.059 -0.051 0.000 0.890 387 L HN 0.447 nan 8.230 nan 0.000 0.432 388 M N -0.799 118.648 119.600 -0.255 0.000 2.086 388 M HA -0.142 4.338 4.480 0.000 0.000 0.261 388 M C 2.145 178.384 176.300 -0.102 0.000 1.067 388 M CA 1.840 56.894 55.300 -0.410 0.000 1.116 388 M CB -0.830 31.364 32.600 -0.676 0.000 1.348 388 M HN 0.382 nan 8.290 nan 0.000 0.407 389 G N -0.302 108.468 108.800 -0.051 0.000 2.446 389 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 389 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 389 G C 1.430 176.338 174.900 0.014 0.000 1.168 389 G CA 1.134 46.248 45.100 0.023 0.000 0.771 389 G HN 0.329 nan 8.290 nan 0.000 0.551 390 V N 1.010 120.908 119.914 -0.027 0.000 2.295 390 V HA -0.157 3.964 4.120 0.000 0.000 0.246 390 V C 2.928 178.882 176.094 -0.233 0.000 1.049 390 V CA 1.580 63.827 62.300 -0.090 0.000 1.024 390 V CB -0.576 31.184 31.823 -0.105 0.000 0.648 390 V HN 0.343 nan 8.190 nan 0.000 0.447 391 L N -0.363 120.679 121.223 -0.301 0.000 2.043 391 L HA -0.254 4.086 4.340 0.000 0.000 0.212 391 L C 2.782 179.737 176.870 0.142 0.000 1.075 391 L CA 2.080 56.776 54.840 -0.240 0.000 0.752 391 L CB -0.572 41.503 42.059 0.028 0.000 0.891 391 L HN 0.300 nan 8.230 nan 0.000 0.432 392 R N 0.058 120.662 120.500 0.174 0.000 2.081 392 R HA -0.218 4.122 4.340 0.000 0.000 0.235 392 R C 2.203 178.584 176.300 0.134 0.000 1.131 392 R CA 1.643 57.865 56.100 0.202 0.000 0.960 392 R CB -0.026 30.376 30.300 0.171 0.000 0.856 392 R HN 0.177 nan 8.270 nan 0.000 0.436 393 E N -0.143 120.097 120.200 0.067 0.000 2.077 393 E HA -0.185 4.165 4.350 0.000 0.000 0.193 393 E C 1.502 178.097 176.600 -0.008 0.000 0.989 393 E CA 1.330 57.747 56.400 0.028 0.000 0.800 393 E CB -0.327 29.389 29.700 0.026 0.000 0.746 393 E HN 0.353 nan 8.360 nan 0.000 0.452 394 F N -0.373 119.434 119.950 -0.238 0.000 2.051 394 F HA -0.146 4.381 4.527 0.001 0.000 0.296 394 F C 1.655 177.226 175.800 -0.382 0.000 1.122 394 F CA 1.480 59.236 58.000 -0.407 0.000 1.201 394 F CB -0.460 38.158 39.000 -0.637 0.000 0.978 394 F HN 0.020 nan 8.300 nan 0.000 0.472 395 F N 0.119 120.176 119.950 0.179 0.000 2.722 395 F HA -0.119 4.408 4.527 0.000 0.000 0.298 395 F C 2.193 177.957 175.800 -0.059 0.000 1.175 395 F CA 1.189 59.228 58.000 0.065 0.000 1.462 395 F CB -0.701 38.378 39.000 0.132 0.000 1.111 395 F HN -0.029 nan 8.300 nan 0.000 0.592 396 T N -0.961 113.623 114.554 0.049 0.000 2.976 396 T HA -0.064 4.287 4.350 0.000 0.000 0.257 396 T C 1.688 176.330 174.700 -0.097 0.000 1.051 396 T CA 0.662 62.764 62.100 0.003 0.000 1.141 396 T CB -0.022 68.851 68.868 0.008 0.000 0.881 396 T HN 0.169 nan 8.240 nan 0.000 0.461 397 K N 0.730 121.003 120.400 -0.212 0.000 2.555 397 K HA 0.155 4.475 4.320 0.000 0.000 0.193 397 K C 0.730 177.120 176.600 -0.351 0.000 1.032 397 K CA 0.289 56.408 56.287 -0.280 0.000 1.004 397 K CB 0.099 32.380 32.500 -0.365 0.000 0.804 397 K HN 0.126 nan 8.250 nan 0.000 0.496 398 L N -0.423 120.616 121.223 -0.307 0.000 2.766 398 L HA 0.239 4.579 4.340 0.000 0.000 0.242 398 L C 0.414 177.231 176.870 -0.089 0.000 1.136 398 L CA 0.395 55.069 54.840 -0.277 0.000 0.933 398 L CB 0.604 42.502 42.059 -0.268 0.000 1.241 398 L HN 0.281 nan 8.230 nan 0.000 0.522 399 G N 1.296 110.061 108.800 -0.058 0.000 2.417 399 G HA2 -0.231 3.730 3.960 0.000 0.000 0.291 399 G HA3 -0.231 3.730 3.960 0.000 0.000 0.291 399 G C -0.199 174.728 174.900 0.044 0.000 1.094 399 G CA 0.359 45.454 45.100 -0.008 0.000 1.146 399 G HN 0.239 nan 8.290 nan 0.000 0.519 400 I N -0.459 120.156 120.570 0.074 0.000 2.644 400 I HA 0.442 4.612 4.170 0.000 0.000 0.291 400 I C 0.689 176.859 176.117 0.088 0.000 1.180 400 I CA -0.783 60.574 61.300 0.096 0.000 1.040 400 I CB 2.256 40.338 38.000 0.137 0.000 1.255 400 I HN 0.076 nan 8.210 nan 0.000 0.422 401 T N 1.031 115.629 114.554 0.073 0.000 2.964 401 T HA 0.073 4.424 4.350 0.000 0.000 0.250 401 T C 0.600 175.350 174.700 0.084 0.000 0.982 401 T CA -0.049 62.093 62.100 0.070 0.000 0.959 401 T CB 0.245 69.147 68.868 0.056 0.000 1.141 401 T HN 0.423 nan 8.240 nan 0.000 0.494 402 Q N 2.190 122.063 119.800 0.121 0.000 2.613 402 Q HA 0.268 4.609 4.340 0.000 0.000 0.228 402 Q C -0.749 175.368 176.000 0.195 0.000 1.318 402 Q CA 0.342 56.285 55.803 0.232 0.000 0.907 402 Q CB -0.430 28.494 28.738 0.310 0.000 1.593 402 Q HN 0.497 nan 8.270 nan 0.000 0.559 403 L N 2.414 123.654 121.223 0.027 0.000 2.313 403 L HA 0.488 4.828 4.340 0.000 0.000 0.283 403 L C 0.073 176.690 176.870 -0.422 0.000 1.013 403 L CA -0.382 54.321 54.840 -0.230 0.000 0.816 403 L CB 1.394 43.278 42.059 -0.292 0.000 1.236 403 L HN 0.268 nan 8.230 nan 0.000 0.419 404 R N 3.137 123.262 120.500 -0.624 0.000 2.538 404 R HA 0.504 4.845 4.340 0.000 0.000 0.292 404 R C -1.465 174.449 176.300 -0.642 0.000 1.008 404 R CA -0.584 55.112 56.100 -0.673 0.000 0.896 404 R CB 2.162 31.922 30.300 -0.900 0.000 1.187 404 R HN 0.291 nan 8.270 nan 0.000 0.440 405 F N 1.833 121.705 119.950 -0.129 0.000 2.399 405 F HA 0.485 5.012 4.527 0.000 0.000 0.328 405 F C 0.508 176.256 175.800 -0.086 0.000 1.084 405 F CA -0.495 57.482 58.000 -0.038 0.000 1.053 405 F CB 1.248 40.233 39.000 -0.024 0.000 1.209 405 F HN 0.154 nan 8.300 nan 0.000 0.502 406 K N 2.825 123.340 120.400 0.191 0.000 2.464 406 K HA 0.526 4.847 4.320 0.000 0.000 0.253 406 K C -3.138 173.539 176.600 0.129 0.000 0.933 406 K CA -2.052 54.273 56.287 0.064 0.000 0.801 406 K CB 2.322 34.790 32.500 -0.053 0.000 1.271 406 K HN 0.174 nan 8.250 nan 0.000 0.430 407 P HA 0.152 nan 4.420 nan 0.000 0.269 407 P C -1.303 176.063 177.300 0.109 0.000 1.215 407 P CA -0.095 63.053 63.100 0.080 0.000 0.780 407 P CB 1.221 32.948 31.700 0.046 0.000 0.898 408 A N 1.613 124.507 122.820 0.124 0.000 2.524 408 A HA 0.697 5.017 4.320 0.000 0.000 0.303 408 A C -2.081 175.623 177.584 0.200 0.000 1.195 408 A CA -0.278 51.848 52.037 0.149 0.000 0.651 408 A CB 0.852 19.937 19.000 0.141 0.000 1.323 408 A HN 0.415 nan 8.150 nan 0.000 0.479 409 Y N 1.406 121.726 120.300 0.033 0.000 2.421 409 Y HA 0.681 5.231 4.550 0.000 0.000 0.339 409 Y C -1.457 174.429 175.900 -0.024 0.000 0.996 409 Y CA -1.592 56.515 58.100 0.012 0.000 1.046 409 Y CB 1.839 40.308 38.460 0.015 0.000 1.226 409 Y HN 0.629 nan 8.280 nan 0.000 0.445 410 N N 7.377 125.587 118.700 -0.816 0.000 2.336 410 N HA 0.276 5.016 4.740 0.000 0.000 0.290 410 N C -2.583 172.268 175.510 -1.099 0.000 1.058 410 N CA -1.740 50.742 53.050 -0.945 0.000 0.865 410 N CB 2.469 40.599 38.487 -0.595 0.000 1.581 410 N HN 0.307 nan 8.380 nan 0.000 0.480 411 P HA -0.129 nan 4.420 nan 0.000 0.217 411 P C 0.150 177.372 177.300 -0.129 0.000 1.148 411 P CA 1.518 64.350 63.100 -0.447 0.000 0.828 411 P CB -0.038 31.438 31.700 -0.373 0.000 0.783 412 Y N -1.649 118.700 120.300 0.082 0.000 2.801 412 Y HA 0.522 5.072 4.550 0.000 0.000 0.318 412 Y C -0.187 175.887 175.900 0.289 0.000 1.073 412 Y CA -1.318 56.916 58.100 0.224 0.000 1.360 412 Y CB -1.289 37.297 38.460 0.211 0.000 1.220 412 Y HN -0.203 nan 8.280 nan 0.000 0.536 413 T N -3.017 111.670 114.554 0.221 0.000 3.071 413 T HA 0.300 4.650 4.350 0.000 0.000 0.311 413 T C 0.205 174.988 174.700 0.137 0.000 1.042 413 T CA -0.822 61.395 62.100 0.194 0.000 1.028 413 T CB 2.102 71.035 68.868 0.108 0.000 1.068 413 T HN 0.411 nan 8.240 nan 0.000 0.451 414 E N 2.477 122.749 120.200 0.121 0.000 1.992 414 E HA 0.032 4.382 4.350 0.000 0.000 0.202 414 E C -1.720 174.931 176.600 0.085 0.000 1.007 414 E CA 0.339 56.794 56.400 0.092 0.000 0.857 414 E CB -1.607 28.131 29.700 0.062 0.000 0.796 414 E HN 0.446 nan 8.360 nan 0.000 0.486 415 P HA 0.234 nan 4.420 nan 0.000 0.287 415 P C -1.364 175.968 177.300 0.053 0.000 1.270 415 P CA -0.373 62.758 63.100 0.052 0.000 0.844 415 P CB 1.819 33.532 31.700 0.022 0.000 1.068 416 S N 1.293 117.032 115.700 0.066 0.000 2.541 416 S HA 0.851 5.321 4.470 0.000 0.000 0.280 416 S C -0.602 174.047 174.600 0.083 0.000 1.112 416 S CA -0.822 57.417 58.200 0.065 0.000 0.925 416 S CB 1.227 64.461 63.200 0.056 0.000 1.067 416 S HN 0.506 nan 8.310 nan 0.000 0.479 417 M N -0.007 119.652 119.600 0.098 0.000 2.470 417 M HA 0.677 5.157 4.480 0.000 0.000 0.285 417 M C -1.547 174.867 176.300 0.189 0.000 1.213 417 M CA -0.645 54.742 55.300 0.145 0.000 0.901 417 M CB 1.874 34.555 32.600 0.135 0.000 1.718 417 M HN 0.460 nan 8.290 nan 0.000 0.469 418 E N 1.412 121.754 120.200 0.236 0.000 2.222 418 E HA 0.677 5.027 4.350 0.000 0.000 0.272 418 E C -1.116 175.632 176.600 0.246 0.000 0.982 418 E CA -1.190 55.323 56.400 0.188 0.000 0.842 418 E CB 2.789 32.599 29.700 0.184 0.000 1.144 418 E HN 0.534 nan 8.360 nan 0.000 0.397 419 V N 2.734 122.663 119.914 0.024 0.000 2.459 419 V HA 0.436 4.557 4.120 0.000 0.000 0.295 419 V C -0.716 175.200 176.094 -0.296 0.000 1.029 419 V CA -0.602 61.654 62.300 -0.073 0.000 0.874 419 V CB 0.450 32.208 31.823 -0.109 0.000 0.985 419 V HN 0.528 nan 8.190 nan 0.000 0.438 420 F N 1.491 121.238 119.950 -0.338 0.000 2.618 420 F HA 0.782 5.309 4.527 0.000 0.000 0.332 420 F C 0.406 176.130 175.800 -0.127 0.000 1.061 420 F CA -0.696 57.182 58.000 -0.204 0.000 0.974 420 F CB 2.342 41.214 39.000 -0.213 0.000 1.310 420 F HN 0.444 nan 8.300 nan 0.000 0.491 421 S N 0.392 116.309 115.700 0.363 0.000 2.543 421 S HA 0.355 4.825 4.470 0.000 0.000 0.271 421 S C -1.688 173.230 174.600 0.531 0.000 1.148 421 S CA -0.517 57.934 58.200 0.419 0.000 0.914 421 S CB 0.588 63.858 63.200 0.115 0.000 1.096 421 S HN 0.453 nan 8.310 nan 0.000 0.471 422 Y N 3.966 124.404 120.300 0.229 0.000 2.578 422 Y HA 0.218 4.769 4.550 0.000 0.000 0.339 422 Y C 0.440 176.306 175.900 -0.057 0.000 1.231 422 Y CA 0.435 58.310 58.100 -0.375 0.000 1.461 422 Y CB 0.389 38.423 38.460 -0.710 0.000 1.323 422 Y HN 0.722 nan 8.280 nan 0.000 0.590 423 H N 5.091 124.321 119.070 0.267 0.000 2.539 423 H HA 0.166 4.722 4.556 0.000 0.000 0.332 423 H C 0.321 175.724 175.328 0.125 0.000 1.031 423 H CA -0.866 55.270 56.048 0.145 0.000 1.206 423 H CB 1.267 31.080 29.762 0.085 0.000 1.446 423 H HN 0.782 nan 8.280 nan 0.000 0.496 424 Q N 2.888 122.623 119.800 -0.108 0.000 2.045 424 Q HA -0.095 4.246 4.340 0.000 0.000 0.206 424 Q C 1.799 177.570 176.000 -0.382 0.000 0.991 424 Q CA 1.559 57.215 55.803 -0.245 0.000 0.851 424 Q CB -0.236 28.400 28.738 -0.169 0.000 0.911 424 Q HN 0.753 nan 8.270 nan 0.000 0.418 425 G N 0.314 108.624 108.800 -0.816 0.000 3.325 425 G HA2 0.337 4.297 3.960 0.000 0.000 0.242 425 G HA3 0.337 4.297 3.960 0.000 0.000 0.242 425 G C -0.594 174.032 174.900 -0.457 0.000 1.120 425 G CA 0.010 44.720 45.100 -0.650 0.000 1.778 425 G HN 0.105 nan 8.290 nan 0.000 0.610 426 L N -1.576 119.509 121.223 -0.229 0.000 3.580 426 L HA 0.130 4.470 4.340 0.000 0.000 0.225 426 L C 0.050 176.946 176.870 0.043 0.000 1.011 426 L CA -0.959 53.857 54.840 -0.039 0.000 1.046 426 L CB 1.018 43.114 42.059 0.062 0.000 1.522 426 L HN 0.315 nan 8.230 nan 0.000 0.413 427 K N 1.092 121.501 120.400 0.015 0.000 2.790 427 K HA 0.347 4.668 4.320 0.000 0.000 0.229 427 K C -0.219 176.288 176.600 -0.156 0.000 1.040 427 K CA -0.168 56.123 56.287 0.006 0.000 1.211 427 K CB 0.365 32.865 32.500 0.000 0.000 1.002 427 K HN 0.252 nan 8.250 nan 0.000 0.479 428 K N 0.189 120.437 120.400 -0.253 0.000 2.579 428 K HA 0.318 4.638 4.320 0.000 0.000 0.284 428 K C -1.510 174.846 176.600 -0.406 0.000 0.990 428 K CA -0.689 55.375 56.287 -0.372 0.000 0.880 428 K CB 0.581 33.041 32.500 -0.068 0.000 1.488 428 K HN 0.128 nan 8.250 nan 0.000 0.425 429 W N 1.045 122.222 121.300 -0.205 0.000 1.738 429 W HA 0.551 5.212 4.660 0.000 0.000 0.433 429 W C -0.036 176.554 176.519 0.117 0.000 1.942 429 W CA 0.012 57.333 57.345 -0.040 0.000 2.155 429 W CB 0.239 29.695 29.460 -0.007 0.000 1.489 429 W HN 0.212 nan 8.180 nan 0.000 0.768 430 V N -2.219 117.989 119.914 0.490 0.000 2.950 430 V HA 0.188 4.308 4.120 0.000 0.000 0.295 430 V C -0.855 175.176 176.094 -0.105 0.000 1.297 430 V CA -1.567 60.856 62.300 0.205 0.000 0.962 430 V CB 1.012 32.871 31.823 0.061 0.000 1.081 430 V HN 0.581 nan 8.190 nan 0.000 0.432 431 E N 1.967 121.911 120.200 -0.426 0.000 2.415 431 E HA 0.292 4.642 4.350 0.000 0.000 0.260 431 E C 0.693 177.083 176.600 -0.351 0.000 1.016 431 E CA 0.385 56.295 56.400 -0.815 0.000 0.924 431 E CB 1.568 30.928 29.700 -0.568 0.000 0.961 431 E HN 1.056 nan 8.360 nan 0.000 0.459 432 V N 1.378 121.095 119.914 -0.327 0.000 3.645 432 V HA 0.530 4.650 4.120 0.000 0.000 0.275 432 V C 0.460 176.607 176.094 0.087 0.000 1.356 432 V CA 0.576 62.805 62.300 -0.119 0.000 1.051 432 V CB 0.459 32.100 31.823 -0.302 0.000 0.828 432 V HN 0.587 nan 8.190 nan 0.000 0.441 433 G N 0.505 109.314 108.800 0.016 0.000 2.556 433 G HA2 0.331 4.291 3.960 0.000 0.000 0.294 433 G HA3 0.331 4.291 3.960 0.000 0.000 0.294 433 G C -2.163 172.814 174.900 0.128 0.000 1.516 433 G CA -0.480 44.753 45.100 0.221 0.000 0.824 433 G HN 0.256 nan 8.290 nan 0.000 0.535 434 N N -0.371 118.436 118.700 0.178 0.000 2.314 434 N HA 0.772 5.513 4.740 0.000 0.000 0.304 434 N C -0.186 175.451 175.510 0.213 0.000 1.073 434 N CA 0.191 53.332 53.050 0.153 0.000 0.822 434 N CB 2.274 40.833 38.487 0.120 0.000 1.280 434 N HN 1.008 nan 8.380 nan 0.000 0.489 435 S N 1.203 117.015 115.700 0.187 0.000 2.656 435 S HA 0.913 5.383 4.470 0.000 0.000 0.273 435 S C -0.291 174.370 174.600 0.102 0.000 1.168 435 S CA -0.325 57.986 58.200 0.185 0.000 0.817 435 S CB 1.631 64.965 63.200 0.224 0.000 1.146 435 S HN 0.772 nan 8.310 nan 0.000 0.475 436 G N -0.736 108.089 108.800 0.040 0.000 2.578 436 G HA2 0.559 4.519 3.960 0.000 0.000 0.302 436 G HA3 0.559 4.519 3.960 0.000 0.000 0.302 436 G C -1.796 173.052 174.900 -0.086 0.000 1.243 436 G CA -0.045 45.053 45.100 -0.003 0.000 0.843 436 G HN 1.532 nan 8.290 nan 0.000 0.486 437 V N 1.193 121.066 119.914 -0.069 0.000 2.554 437 V HA 0.305 4.426 4.120 0.000 0.000 0.258 437 V C -0.200 175.917 176.094 0.039 0.000 0.919 437 V CA -0.592 61.664 62.300 -0.074 0.000 0.910 437 V CB -0.228 31.596 31.823 0.002 0.000 1.100 437 V HN 0.648 nan 8.190 nan 0.000 0.491 438 F N 2.089 122.123 119.950 0.141 0.000 2.068 438 F HA -0.230 4.297 4.527 0.000 0.000 0.455 438 F C 1.516 177.371 175.800 0.093 0.000 0.810 438 F CA 0.372 58.456 58.000 0.141 0.000 1.041 438 F CB 0.248 39.319 39.000 0.117 0.000 0.812 438 F HN 0.431 nan 8.300 nan 0.000 0.522 439 R N 6.173 126.860 120.500 0.311 0.000 2.694 439 R HA 0.030 4.370 4.340 0.000 0.000 0.268 439 R C -1.338 174.986 176.300 0.039 0.000 1.061 439 R CA -1.095 55.082 56.100 0.129 0.000 1.133 439 R CB -0.018 30.331 30.300 0.083 0.000 1.020 439 R HN 0.362 nan 8.270 nan 0.000 0.475 440 P HA -0.156 nan 4.420 nan 0.000 0.225 440 P C 0.277 177.476 177.300 -0.169 0.000 1.156 440 P CA 1.208 64.257 63.100 -0.084 0.000 0.787 440 P CB 0.168 31.823 31.700 -0.075 0.000 0.802 441 E N -0.491 119.509 120.200 -0.332 0.000 2.516 441 E HA -0.099 4.251 4.350 0.000 0.000 0.199 441 E C 1.854 178.258 176.600 -0.327 0.000 1.069 441 E CA 0.456 56.531 56.400 -0.542 0.000 0.876 441 E CB -0.584 28.201 29.700 -1.525 0.000 0.843 441 E HN 0.357 nan 8.360 nan 0.000 0.530 442 M N 0.332 119.861 119.600 -0.120 0.000 2.718 442 M HA 0.067 4.547 4.480 0.000 0.000 0.259 442 M C 1.820 178.155 176.300 0.059 0.000 1.240 442 M CA 0.536 55.879 55.300 0.073 0.000 1.210 442 M CB 0.242 32.906 32.600 0.107 0.000 1.281 442 M HN 0.059 nan 8.290 nan 0.000 0.515 443 L N 0.626 121.849 121.223 -0.001 0.000 2.034 443 L HA -0.110 4.230 4.340 0.000 0.000 0.203 443 L C 2.407 179.218 176.870 -0.098 0.000 1.074 443 L CA 0.937 55.764 54.840 -0.020 0.000 0.748 443 L CB -0.949 41.108 42.059 -0.003 0.000 0.905 443 L HN 0.332 nan 8.230 nan 0.000 0.439 444 L N 0.350 121.434 121.223 -0.232 0.000 2.051 444 L HA -0.183 4.157 4.340 0.000 0.000 0.214 444 L C -0.181 176.355 176.870 -0.557 0.000 1.076 444 L CA 1.520 56.059 54.840 -0.502 0.000 0.758 444 L CB -2.018 39.543 42.059 -0.830 0.000 0.890 444 L HN 0.296 nan 8.230 nan 0.000 0.433 445 P HA -0.164 nan 4.420 nan 0.000 0.226 445 P C 1.594 179.096 177.300 0.337 0.000 1.153 445 P CA 1.450 64.635 63.100 0.143 0.000 0.777 445 P CB 0.018 31.956 31.700 0.398 0.000 0.794 446 M N -1.592 118.128 119.600 0.200 0.000 2.394 446 M HA 0.111 4.592 4.480 0.000 0.000 0.264 446 M C 1.452 177.671 176.300 -0.136 0.000 1.073 446 M CA 1.574 56.864 55.300 -0.016 0.000 1.111 446 M CB -0.525 32.038 32.600 -0.062 0.000 1.401 446 M HN 0.114 nan 8.290 nan 0.000 0.448 447 G N 0.827 109.569 108.800 -0.095 0.000 2.184 447 G HA2 -0.162 3.798 3.960 0.000 0.000 0.206 447 G HA3 -0.162 3.798 3.960 0.000 0.000 0.206 447 G C 0.017 174.847 174.900 -0.116 0.000 0.995 447 G CA -0.587 44.447 45.100 -0.111 0.000 0.651 447 G HN 0.307 nan 8.290 nan 0.000 0.511 448 L N 2.443 123.594 121.223 -0.121 0.000 2.467 448 L HA 0.349 4.689 4.340 0.000 0.000 0.270 448 L C -0.944 175.836 176.870 -0.150 0.000 1.205 448 L CA -1.562 53.211 54.840 -0.113 0.000 0.828 448 L CB 0.393 42.389 42.059 -0.104 0.000 1.101 448 L HN 0.042 nan 8.230 nan 0.000 0.479 449 P HA 0.050 nan 4.420 nan 0.000 0.272 449 P C -0.295 176.899 177.300 -0.176 0.000 1.223 449 P CA -0.267 62.735 63.100 -0.164 0.000 0.784 449 P CB 0.716 32.314 31.700 -0.170 0.000 0.923 450 E N 0.916 121.033 120.200 -0.139 0.000 2.268 450 E HA -0.137 4.214 4.350 0.000 0.000 0.195 450 E C 1.446 177.973 176.600 -0.122 0.000 0.995 450 E CA 0.748 57.076 56.400 -0.120 0.000 0.836 450 E CB -0.132 29.516 29.700 -0.086 0.000 0.763 450 E HN 0.540 nan 8.360 nan 0.000 0.491 451 N N 0.563 119.167 118.700 -0.160 0.000 2.467 451 N HA -0.044 4.697 4.740 0.000 0.000 0.184 451 N C 0.361 175.785 175.510 -0.144 0.000 1.106 451 N CA 0.225 53.163 53.050 -0.187 0.000 0.892 451 N CB 0.266 38.573 38.487 -0.301 0.000 0.969 451 N HN -0.098 nan 8.380 nan 0.000 0.454 452 V N 1.647 121.465 119.914 -0.160 0.000 2.481 452 V HA 0.374 4.494 4.120 0.000 0.000 0.286 452 V C 0.137 176.176 176.094 -0.092 0.000 1.042 452 V CA -0.616 61.589 62.300 -0.158 0.000 0.928 452 V CB 1.444 32.908 31.823 -0.598 0.000 0.986 452 V HN 0.451 nan 8.190 nan 0.000 0.462 453 S N 3.560 119.249 115.700 -0.018 0.000 2.548 453 S HA 0.809 5.279 4.470 0.000 0.000 0.286 453 S C -0.912 173.731 174.600 0.072 0.000 1.098 453 S CA -0.773 57.445 58.200 0.030 0.000 0.930 453 S CB 1.881 65.106 63.200 0.042 0.000 1.070 453 S HN 1.012 nan 8.310 nan 0.000 0.480 454 V N 3.528 123.518 119.914 0.127 0.000 2.656 454 V HA 0.799 4.919 4.120 0.000 0.000 0.307 454 V C -0.715 175.427 176.094 0.081 0.000 1.051 454 V CA -1.112 61.287 62.300 0.166 0.000 0.893 454 V CB 1.121 33.125 31.823 0.302 0.000 0.999 454 V HN 1.080 nan 8.190 nan 0.000 0.426 455 I N 4.105 124.696 120.570 0.035 0.000 2.750 455 I HA 1.059 5.229 4.170 0.000 0.000 0.308 455 I C -0.182 175.900 176.117 -0.058 0.000 1.016 455 I CA -0.684 60.583 61.300 -0.056 0.000 1.098 455 I CB 1.919 39.950 38.000 0.052 0.000 1.279 455 I HN 0.962 nan 8.210 nan 0.000 0.454 456 A N 3.356 126.094 122.820 -0.137 0.000 2.610 456 A HA 0.833 5.154 4.320 0.000 0.000 0.291 456 A C -1.978 175.736 177.584 0.216 0.000 1.086 456 A CA -0.560 51.487 52.037 0.017 0.000 0.677 456 A CB 1.305 20.138 19.000 -0.279 0.000 1.278 456 A HN 1.131 nan 8.150 nan 0.000 0.414 457 W N -0.058 121.224 121.300 -0.030 0.000 3.074 457 W HA 0.804 5.464 4.660 0.000 0.000 0.332 457 W C -0.279 176.242 176.519 0.004 0.000 1.253 457 W CA -0.384 56.953 57.345 -0.013 0.000 1.180 457 W CB 0.881 30.320 29.460 -0.034 0.000 1.445 457 W HN 1.570 nan 8.180 nan 0.000 0.573 458 G N 1.028 109.918 108.800 0.151 0.000 2.646 458 G HA2 0.812 4.773 3.960 0.000 0.000 0.291 458 G HA3 0.812 4.773 3.960 0.000 0.000 0.291 458 G C -2.076 172.916 174.900 0.154 0.000 1.445 458 G CA -0.478 44.619 45.100 -0.005 0.000 0.814 458 G HN 1.377 nan 8.290 nan 0.000 0.495 459 L N -1.811 119.474 121.223 0.104 0.000 2.933 459 L HA 0.915 5.255 4.340 0.000 0.000 0.271 459 L C -0.007 176.896 176.870 0.055 0.000 1.071 459 L CA -1.287 53.646 54.840 0.155 0.000 0.938 459 L CB 1.072 43.303 42.059 0.286 0.000 1.534 459 L HN 0.961 nan 8.230 nan 0.000 0.396 460 S N 0.050 115.810 115.700 0.101 0.000 2.525 460 S HA 0.521 4.991 4.470 0.000 0.000 0.290 460 S C 0.728 175.325 174.600 -0.005 0.000 1.152 460 S CA -0.756 57.471 58.200 0.045 0.000 1.072 460 S CB 1.314 64.708 63.200 0.323 0.000 1.027 460 S HN 0.788 nan 8.310 nan 0.000 0.500 461 L N 1.613 122.778 121.223 -0.096 0.000 2.191 461 L HA -0.061 4.279 4.340 0.000 0.000 0.212 461 L C 2.265 179.154 176.870 0.031 0.000 1.103 461 L CA 1.795 56.539 54.840 -0.160 0.000 0.769 461 L CB -1.171 40.803 42.059 -0.141 0.000 0.908 461 L HN 0.827 nan 8.230 nan 0.000 0.438 462 E N -0.079 120.224 120.200 0.172 0.000 2.006 462 E HA -0.219 4.132 4.350 0.000 0.000 0.192 462 E C 2.072 178.803 176.600 0.218 0.000 0.993 462 E CA 0.682 57.235 56.400 0.255 0.000 0.808 462 E CB -0.483 29.469 29.700 0.420 0.000 0.764 462 E HN 0.432 nan 8.360 nan 0.000 0.449 463 R N 0.809 121.444 120.500 0.225 0.000 2.162 463 R HA -0.175 4.165 4.340 0.000 0.000 0.245 463 R C -0.155 176.226 176.300 0.135 0.000 1.129 463 R CA 2.499 58.683 56.100 0.141 0.000 0.940 463 R CB -1.613 28.764 30.300 0.127 0.000 0.875 463 R HN 0.261 nan 8.270 nan 0.000 0.437 464 P HA -0.102 nan 4.420 nan 0.000 0.222 464 P C 0.596 178.015 177.300 0.197 0.000 1.147 464 P CA 1.532 64.755 63.100 0.206 0.000 0.790 464 P CB -0.013 31.877 31.700 0.317 0.000 0.780 465 T N -0.511 114.158 114.554 0.192 0.000 3.043 465 T HA 0.069 4.419 4.350 0.000 0.000 0.263 465 T C 1.764 176.583 174.700 0.198 0.000 1.094 465 T CA 0.653 62.883 62.100 0.216 0.000 1.127 465 T CB -0.478 68.524 68.868 0.225 0.000 0.905 465 T HN 0.020 nan 8.240 nan 0.000 0.490 466 M N 0.367 120.055 119.600 0.146 0.000 2.629 466 M HA 0.120 4.601 4.480 0.000 0.000 0.257 466 M C 0.925 177.281 176.300 0.093 0.000 1.071 466 M CA 1.196 56.555 55.300 0.099 0.000 1.077 466 M CB -0.820 31.820 32.600 0.066 0.000 1.423 466 M HN 0.320 nan 8.290 nan 0.000 0.508 467 I N -2.035 118.607 120.570 0.121 0.000 5.061 467 I HA 0.022 4.192 4.170 0.000 0.000 0.336 467 I C 1.611 177.819 176.117 0.151 0.000 1.247 467 I CA 0.217 61.585 61.300 0.113 0.000 1.418 467 I CB 0.040 38.069 38.000 0.048 0.000 1.467 467 I HN -0.002 nan 8.210 nan 0.000 0.510 468 K N 0.568 121.070 120.400 0.170 0.000 2.569 468 K HA 0.066 4.386 4.320 0.000 0.000 0.193 468 K C 0.325 177.050 176.600 0.209 0.000 1.026 468 K CA 0.896 57.275 56.287 0.153 0.000 1.093 468 K CB 0.268 32.852 32.500 0.140 0.000 0.849 468 K HN 0.496 nan 8.250 nan 0.000 0.509 469 Y N -1.291 119.052 120.300 0.071 0.000 3.154 469 Y HA 0.055 4.606 4.550 0.000 0.000 0.278 469 Y C 0.107 176.042 175.900 0.059 0.000 1.049 469 Y CA -0.516 57.621 58.100 0.062 0.000 1.287 469 Y CB 0.430 38.931 38.460 0.068 0.000 1.298 469 Y HN 0.124 nan 8.280 nan 0.000 0.620 470 G N 3.146 112.058 108.800 0.186 0.000 2.900 470 G HA2 -0.027 3.933 3.960 0.000 0.000 0.335 470 G HA3 -0.027 3.933 3.960 0.000 0.000 0.335 470 G C -0.870 174.037 174.900 0.011 0.000 0.194 470 G CA 1.192 46.348 45.100 0.094 0.000 1.227 470 G HN 0.349 nan 8.290 nan 0.000 0.354 471 I N 1.911 122.479 120.570 -0.003 0.000 2.744 471 I HA 0.207 4.377 4.170 0.000 0.000 0.285 471 I C -0.103 176.006 176.117 -0.014 0.000 1.530 471 I CA -1.189 60.085 61.300 -0.042 0.000 1.064 471 I CB 1.043 38.964 38.000 -0.133 0.000 1.429 471 I HN 0.480 nan 8.210 nan 0.000 0.425 472 N N 4.984 123.678 118.700 -0.010 0.000 2.150 472 N HA 0.069 4.809 4.740 0.000 0.000 0.248 472 N C -0.215 175.294 175.510 -0.003 0.000 1.278 472 N CA 1.109 54.158 53.050 -0.002 0.000 0.941 472 N CB -0.167 38.319 38.487 -0.002 0.000 1.023 472 N HN 0.771 nan 8.380 nan 0.000 0.417 473 N N 0.665 119.364 118.700 -0.001 0.000 2.698 473 N HA -0.235 4.505 4.740 0.000 0.000 0.258 473 N C -0.506 175.015 175.510 0.018 0.000 0.978 473 N CA 0.358 53.410 53.050 0.002 0.000 0.777 473 N CB -2.164 36.316 38.487 -0.012 0.000 0.907 473 N HN 0.451 nan 8.380 nan 0.000 0.543 474 I N -0.297 120.295 120.570 0.036 0.000 2.992 474 I HA -0.026 4.144 4.170 0.000 0.000 0.309 474 I C 1.671 177.833 176.117 0.075 0.000 1.170 474 I CA 0.553 61.897 61.300 0.073 0.000 1.862 474 I CB -0.308 37.753 38.000 0.102 0.000 1.579 474 I HN 0.359 nan 8.210 nan 0.000 0.885 475 R N 2.997 123.537 120.500 0.067 0.000 2.011 475 R HA -0.070 4.270 4.340 0.000 0.000 0.045 475 R C 0.878 177.201 176.300 0.040 0.000 0.668 475 R CA 0.080 56.213 56.100 0.055 0.000 2.185 475 R CB -0.106 30.212 30.300 0.029 0.000 0.896 475 R HN 0.536 nan 8.270 nan 0.000 0.540 476 E N 1.628 121.846 120.200 0.031 0.000 2.365 476 E HA -0.000 4.350 4.350 0.000 0.000 0.188 476 E C 0.271 176.891 176.600 0.033 0.000 1.102 476 E CA 0.622 57.029 56.400 0.011 0.000 0.927 476 E CB 0.091 29.782 29.700 -0.016 0.000 1.073 476 E HN 0.207 nan 8.360 nan 0.000 0.467 477 L N -3.859 117.422 121.223 0.095 0.000 3.982 477 L HA 0.205 4.545 4.340 0.000 0.000 0.402 477 L C -1.080 175.988 176.870 0.330 0.000 1.254 477 L CA -0.357 54.592 54.840 0.181 0.000 1.286 477 L CB 0.098 42.245 42.059 0.147 0.000 1.420 477 L HN -0.131 nan 8.230 nan 0.000 0.591 478 V N 0.079 120.130 119.914 0.229 0.000 2.666 478 V HA 0.953 5.074 4.120 0.000 0.000 0.269 478 V C 0.603 176.800 176.094 0.170 0.000 0.926 478 V CA 0.185 62.611 62.300 0.210 0.000 1.035 478 V CB 0.209 32.143 31.823 0.184 0.000 1.099 478 V HN 0.842 nan 8.190 nan 0.000 0.519 479 G N 1.359 110.274 108.800 0.191 0.000 2.344 479 G HA2 0.229 4.190 3.960 0.000 0.000 0.282 479 G HA3 0.229 4.190 3.960 0.000 0.000 0.282 479 G C 0.116 175.151 174.900 0.226 0.000 1.281 479 G CA 0.060 45.287 45.100 0.213 0.000 0.877 479 G HN 0.441 nan 8.290 nan 0.000 0.494 480 H N 0.095 119.218 119.070 0.089 0.000 2.512 480 H HA 0.215 4.771 4.556 0.000 0.000 0.279 480 H C 1.411 176.781 175.328 0.071 0.000 0.999 480 H CA 1.014 57.110 56.048 0.080 0.000 1.283 480 H CB 0.091 29.890 29.762 0.063 0.000 1.421 480 H HN 0.252 nan 8.280 nan 0.000 0.554 481 K N 1.688 121.893 120.400 -0.325 0.000 2.525 481 K HA 0.078 4.398 4.320 0.000 0.000 0.192 481 K C 0.589 177.155 176.600 -0.057 0.000 1.029 481 K CA -0.109 56.055 56.287 -0.204 0.000 1.029 481 K CB -0.135 32.213 32.500 -0.252 0.000 0.814 481 K HN 0.165 nan 8.250 nan 0.000 0.503 482 V N 3.030 122.949 119.914 0.010 0.000 2.694 482 V HA -0.066 4.054 4.120 0.000 0.000 0.306 482 V C 0.358 176.464 176.094 0.020 0.000 1.054 482 V CA -0.128 62.200 62.300 0.047 0.000 1.161 482 V CB 0.294 32.188 31.823 0.119 0.000 0.916 482 V HN 0.268 nan 8.190 nan 0.000 0.490 483 N N 6.544 125.242 118.700 -0.004 0.000 2.605 483 N HA 0.127 4.867 4.740 0.000 0.000 0.258 483 N C 1.046 176.537 175.510 -0.032 0.000 1.156 483 N CA -0.009 53.025 53.050 -0.027 0.000 1.008 483 N CB 0.374 38.835 38.487 -0.043 0.000 1.354 483 N HN 0.818 nan 8.380 nan 0.000 0.509 484 L N 1.240 122.455 121.223 -0.013 0.000 2.103 484 L HA -0.276 4.064 4.340 0.000 0.000 0.215 484 L C 2.157 178.976 176.870 -0.086 0.000 1.080 484 L CA 1.391 56.246 54.840 0.025 0.000 0.764 484 L CB -0.347 41.761 42.059 0.081 0.000 0.890 484 L HN 0.503 nan 8.230 nan 0.000 0.435 485 Q N 0.027 119.688 119.800 -0.231 0.000 2.181 485 Q HA -0.233 4.107 4.340 0.000 0.000 0.205 485 Q C 2.142 178.075 176.000 -0.111 0.000 0.980 485 Q CA 1.670 57.290 55.803 -0.305 0.000 0.862 485 Q CB -0.252 28.351 28.738 -0.226 0.000 0.905 485 Q HN 0.418 nan 8.270 nan 0.000 0.429 486 M N -1.005 118.558 119.600 -0.061 0.000 2.229 486 M HA -0.122 4.358 4.480 0.000 0.000 0.264 486 M C 1.516 177.832 176.300 0.027 0.000 1.063 486 M CA 1.138 56.427 55.300 -0.019 0.000 1.114 486 M CB -0.018 32.553 32.600 -0.049 0.000 1.387 486 M HN 0.182 nan 8.290 nan 0.000 0.420 487 V N 0.310 120.233 119.914 0.015 0.000 2.307 487 V HA -0.277 3.843 4.120 0.000 0.000 0.245 487 V C 2.107 178.156 176.094 -0.075 0.000 1.045 487 V CA 1.636 63.928 62.300 -0.013 0.000 1.024 487 V CB -1.038 30.779 31.823 -0.011 0.000 0.651 487 V HN 0.392 nan 8.190 nan 0.000 0.449 488 Y N 0.930 120.987 120.300 -0.405 0.000 2.193 488 Y HA -0.221 4.329 4.550 0.000 0.000 0.285 488 Y C 2.429 178.086 175.900 -0.405 0.000 1.166 488 Y CA 1.486 59.105 58.100 -0.802 0.000 1.181 488 Y CB -0.601 37.619 38.460 -0.401 0.000 0.976 488 Y HN 0.393 nan 8.280 nan 0.000 0.520 489 D N -0.682 119.724 120.400 0.011 0.000 2.333 489 D HA -0.008 4.632 4.640 0.000 0.000 0.208 489 D C 0.674 177.016 176.300 0.070 0.000 0.984 489 D CA 0.674 54.704 54.000 0.051 0.000 0.873 489 D CB -0.352 40.488 40.800 0.067 0.000 0.935 489 D HN 0.254 nan 8.370 nan 0.000 0.521 490 S N 2.609 118.356 115.700 0.078 0.000 2.546 490 S HA 0.143 4.614 4.470 0.000 0.000 0.290 490 S C -1.911 172.668 174.600 -0.035 0.000 1.262 490 S CA -0.886 57.350 58.200 0.061 0.000 1.083 490 S CB 1.016 64.264 63.200 0.080 0.000 0.859 490 S HN 0.021 nan 8.310 nan 0.000 0.495 491 P HA 0.427 nan 4.420 nan 0.000 0.310 491 P C -0.105 177.139 177.300 -0.093 0.000 1.309 491 P CA -1.124 61.935 63.100 -0.069 0.000 0.769 491 P CB 0.676 32.344 31.700 -0.052 0.000 1.327 492 L N -0.379 120.812 121.223 -0.054 0.000 2.483 492 L HA 0.039 4.379 4.340 0.000 0.000 0.275 492 L C 0.598 177.426 176.870 -0.070 0.000 1.220 492 L CA -0.088 54.724 54.840 -0.047 0.000 0.833 492 L CB 0.050 42.093 42.059 -0.027 0.000 1.102 492 L HN 0.377 nan 8.230 nan 0.000 0.490 493 C N 3.476 122.743 119.300 -0.056 0.000 2.582 493 C HA 0.235 4.695 4.460 0.000 0.000 0.477 493 C C 0.983 175.943 174.990 -0.049 0.000 1.221 493 C CA -0.608 58.375 59.018 -0.058 0.000 1.572 493 C CB -1.306 26.411 27.740 -0.039 0.000 1.866 493 C HN 0.686 nan 8.230 nan 0.000 0.594 494 R N 0.690 121.163 120.500 -0.045 0.000 2.738 494 R HA 0.195 4.535 4.340 0.000 0.000 0.268 494 R C 1.037 177.309 176.300 -0.046 0.000 1.062 494 R CA -0.410 55.666 56.100 -0.040 0.000 1.158 494 R CB 0.411 30.692 30.300 -0.031 0.000 1.046 494 R HN 0.382 nan 8.270 nan 0.000 0.493 495 L N 1.167 122.361 121.223 -0.048 0.000 2.059 495 L HA -0.251 4.089 4.340 0.000 0.000 0.242 495 L C 0.354 177.196 176.870 -0.047 0.000 1.107 495 L CA 1.998 56.805 54.840 -0.055 0.000 0.836 495 L CB -0.534 41.498 42.059 -0.046 0.000 0.933 495 L HN 0.750 nan 8.230 nan 0.000 0.446 496 D N -2.345 118.035 120.400 -0.033 0.000 3.017 496 D HA 0.270 4.911 4.640 0.000 0.000 0.153 496 D C -0.952 175.338 176.300 -0.016 0.000 1.112 496 D CA 0.443 54.429 54.000 -0.022 0.000 1.630 496 D CB -0.175 40.613 40.800 -0.020 0.000 1.144 496 D HN 0.322 nan 8.370 nan 0.000 0.770 497 A N 2.209 125.021 122.820 -0.013 0.000 2.922 497 A HA 0.566 4.886 4.320 0.000 0.000 0.298 497 A C 0.356 177.937 177.584 -0.005 0.000 1.588 497 A CA 0.245 52.276 52.037 -0.009 0.000 1.288 497 A CB 0.154 19.149 19.000 -0.009 0.000 1.130 497 A HN 0.282 nan 8.150 nan 0.000 0.557 498 E N 0.000 120.197 120.200 -0.005 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 498 E CB 0.000 29.701 29.700 0.001 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440